GENERAL INFO

Title: 000244659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9NO2S
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: -874.576083144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6876 -2.4542 3.7861 5.8272

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7216 -67.3313 -75.7790 -1.5776 10.5058 1.7010

JOB |

Energies

Energy Value Units
SCF Done: -874.576096774 Eh
Zero-point correction 0.149907 Eh
Thermal correction to Energy 0.161116 Eh
Thermal correction to Enthalpy 0.162061 Eh
Thermal correction to Gibbs Free Energy 0.113229 Eh
Sum of electronic and zero-point Energies -874.426190 Eh
Sum of electronic and thermal Energies -874.414980 Eh
Sum of electronic and thermal Enthalpies -874.414036 Eh
Sum of electronic and thermal Free Energies -874.462868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7346 2.0761 3.9622 5.8272

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5578 -67.3560 -76.1258 -0.2819 -9.5145 -1.0687

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