GENERAL INFO

Title: 000131689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75081
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: -913.959679468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3185 -0.4177 -0.7330 1.5653

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5619 -84.9148 -78.9968 -1.8523 -2.0336 -5.0765

JOB |

Energies

Energy Value Units
SCF Done: -913.959687625 Eh
Zero-point correction 0.178791 Eh
Thermal correction to Energy 0.191769 Eh
Thermal correction to Enthalpy 0.192713 Eh
Thermal correction to Gibbs Free Energy 0.137915 Eh
Sum of electronic and zero-point Energies -913.780896 Eh
Sum of electronic and thermal Energies -913.767918 Eh
Sum of electronic and thermal Enthalpies -913.766974 Eh
Sum of electronic and thermal Free Energies -913.821772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0774 0.9233 0.6612 1.5654

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0753 -84.9388 -76.5001 7.0026 2.5846 -1.9632

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