GENERAL INFO

Title: 000079279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 1 O 2 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: -913.792267421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2210 5.6532 -2.7239 7.0536

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4148 -86.8640 -78.7541 6.6899 -2.5993 4.6764

JOB |

Energies

Energy Value Units
SCF Done: -913.792280558 Eh
Zero-point correction 0.176821 Eh
Thermal correction to Energy 0.189779 Eh
Thermal correction to Enthalpy 0.190723 Eh
Thermal correction to Gibbs Free Energy 0.136307 Eh
Sum of electronic and zero-point Energies -913.615459 Eh
Sum of electronic and thermal Energies -913.602502 Eh
Sum of electronic and thermal Enthalpies -913.601557 Eh
Sum of electronic and thermal Free Energies -913.655973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0274 -5.7267 -2.7915 7.0535

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6896 -86.4354 -78.7532 4.7012 1.8622 -4.5602

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