GENERAL INFO

Title: 000238582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9NO2S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -912.783877802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0197 -2.4929 0.8055 3.9978

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4413 -78.3010 -80.0650 10.7199 -7.7472 -1.3084

JOB |

Energies

Energy Value Units
SCF Done: -912.783916091 Eh
Zero-point correction 0.155205 Eh
Thermal correction to Energy 0.167074 Eh
Thermal correction to Enthalpy 0.168018 Eh
Thermal correction to Gibbs Free Energy 0.115904 Eh
Sum of electronic and zero-point Energies -912.628711 Eh
Sum of electronic and thermal Energies -912.616842 Eh
Sum of electronic and thermal Enthalpies -912.615898 Eh
Sum of electronic and thermal Free Energies -912.668012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8708 -2.6554 0.8292 3.9976

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1631 -80.4908 -79.0493 8.7589 -8.2675 -1.2813

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