GENERAL INFO

Title: 000052733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -799.521466203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2499 1.9047 -0.1810 1.9295

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4526 -66.3916 -67.3147 -10.9535 2.0326 6.2669

JOB |

Energies

Energy Value Units
SCF Done: -799.521475072 Eh
Zero-point correction 0.145866 Eh
Thermal correction to Energy 0.156160 Eh
Thermal correction to Enthalpy 0.157104 Eh
Thermal correction to Gibbs Free Energy 0.108511 Eh
Sum of electronic and zero-point Energies -799.375610 Eh
Sum of electronic and thermal Energies -799.365315 Eh
Sum of electronic and thermal Enthalpies -799.364371 Eh
Sum of electronic and thermal Free Energies -799.412964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3318 -0.7721 -1.7368 1.9294

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4396 -61.9781 -72.9995 -3.9551 -9.4404 3.3253

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