GENERAL INFO

Title: 000091211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 1 O 1 S 1
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: -798.371440648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5353 4.5971 0.0182 4.8467

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3311 -61.2246 -70.9400 12.9025 0.0981 0.0180

JOB |

Energies

Energy Value Units
SCF Done: -798.371446241 Eh
Zero-point correction 0.124573 Eh
Thermal correction to Energy 0.134187 Eh
Thermal correction to Enthalpy 0.135131 Eh
Thermal correction to Gibbs Free Energy 0.088603 Eh
Sum of electronic and zero-point Energies -798.246873 Eh
Sum of electronic and thermal Energies -798.237259 Eh
Sum of electronic and thermal Enthalpies -798.236315 Eh
Sum of electronic and thermal Free Energies -798.282844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1895 4.6985 -0.0222 4.8467

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8312 -62.0048 -70.9407 -12.7685 0.0937 0.0046

Report data Creative Commons License
This HTML file Creative Commons License