GENERAL INFO

Title: benazolin_ethyl_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378166
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H10ClNO3S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1564.31516642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1194 -3.3465 2.4590 4.6623

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6379 -120.3072 -108.8881 2.9537 4.2749 -0.7986

JOB |

Energies

Energy Value Units
SCF Done: -1564.31516642 Eh
Zero-point correction 0.196549 Eh
Thermal correction to Energy 0.212370 Eh
Thermal correction to Enthalpy 0.213314 Eh
Thermal correction to Gibbs Free Energy 0.151003 Eh
Sum of electronic and zero-point Energies -1564.118617 Eh
Sum of electronic and thermal Energies -1564.102796 Eh
Sum of electronic and thermal Enthalpies -1564.101852 Eh
Sum of electronic and thermal Free Energies -1564.164164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1194 -3.3465 2.4590 4.6623

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6379 -120.3072 -108.8881 2.9537 4.2749 -0.7986

JOB |

Energies

Energy Value Units
SCF Done: -1564.31516642 Eh

Energy Value Units
HF -1564.3151664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1194 -3.3465 2.4590 4.6623

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6379 -120.3072 -108.8881 2.9537 4.2749 -0.7986

JOB |

Energies

Energy Value Units
SCF Done: -1564.31516642 Eh

Energy Value Units
HF -1564.3151664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1194 -3.3465 2.4590 4.6623

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6379 -120.3072 -108.8881 2.9537 4.2749 -0.7986

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1564.37824658 Eh

Energy Value Units
HF -1564.3782466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1822 -3.2517 2.4360 4.6119

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5011 -119.8288 -108.4563 2.6506 4.3562 -0.6315

Report data Creative Commons License
This HTML file Creative Commons License