GENERAL INFO

Title: metosulam_CONF97_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431156
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H13Cl2N5O4S
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: -2434.87475810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3139 5.4843 2.7881 8.1295

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0388 -166.3873 -173.8546 0.5643 -11.3772 -8.2525

JOB |

Energies

Energy Value Units
SCF Done: -2434.87475810 Eh
Zero-point correction 0.274201 Eh
Thermal correction to Energy 0.298687 Eh
Thermal correction to Enthalpy 0.299631 Eh
Thermal correction to Gibbs Free Energy 0.217203 Eh
Sum of electronic and zero-point Energies -2434.600558 Eh
Sum of electronic and thermal Energies -2434.576071 Eh
Sum of electronic and thermal Enthalpies -2434.575127 Eh
Sum of electronic and thermal Free Energies -2434.657556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3139 5.4843 2.7881 8.1295

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0388 -166.3873 -173.8546 0.5643 -11.3772 -8.2525

JOB |

Energies

Energy Value Units
SCF Done: -2434.87475810 Eh

Energy Value Units
HF -2434.8747581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3139 5.4843 2.7881 8.1295

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0388 -166.3873 -173.8546 0.5643 -11.3772 -8.2525

JOB |

Energies

Energy Value Units
SCF Done: -2434.87475810 Eh

Energy Value Units
HF -2434.8747581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3139 5.4843 2.7881 8.1295

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0388 -166.3873 -173.8546 0.5643 -11.3772 -8.2525

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2435.02152521 Eh

Energy Value Units
HF -2435.0215252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1924 5.3415 2.6431 7.9043

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4587 -165.5650 -172.5575 0.7497 -10.8964 -8.0983

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