GENERAL INFO

Title: EPN_CONF39_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388500
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H14NO4PS
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: -1637.41020548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9061 -0.8751 2.1887 6.3591

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4691 -137.4720 -130.4837 -10.2199 -0.0518 1.5211

JOB |

Energies

Energy Value Units
SCF Done: -1637.41020548 Eh
Zero-point correction 0.262242 Eh
Thermal correction to Energy 0.282167 Eh
Thermal correction to Enthalpy 0.283111 Eh
Thermal correction to Gibbs Free Energy 0.209446 Eh
Sum of electronic and zero-point Energies -1637.147964 Eh
Sum of electronic and thermal Energies -1637.128039 Eh
Sum of electronic and thermal Enthalpies -1637.127094 Eh
Sum of electronic and thermal Free Energies -1637.200759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9061 -0.8751 2.1887 6.3591

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4691 -137.4720 -130.4837 -10.2199 -0.0518 1.5211

JOB |

Energies

Energy Value Units
SCF Done: -1637.41020548 Eh

Energy Value Units
HF -1637.4102055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9061 -0.8751 2.1887 6.3591

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4691 -137.4720 -130.4837 -10.2199 -0.0518 1.5211

JOB |

Energies

Energy Value Units
SCF Done: -1637.41020548 Eh

Energy Value Units
HF -1637.4102055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9061 -0.8751 2.1887 6.3591

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4691 -137.4720 -130.4837 -10.2199 -0.0518 1.5211

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1637.50634688 Eh

Energy Value Units
HF -1637.5063469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7296 -0.9636 2.1629 6.1996

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1179 -136.9108 -129.9381 -10.0394 0.0570 1.5682

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