GENERAL INFO

Title: 000163571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -988.726318229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7577 -1.3948 3.1545 5.1006

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9587 -78.8759 -92.9289 1.3609 11.7642 5.0019

JOB |

Energies

Energy Value Units
SCF Done: -988.726300941 Eh
Zero-point correction 0.167489 Eh
Thermal correction to Energy 0.180150 Eh
Thermal correction to Enthalpy 0.181094 Eh
Thermal correction to Gibbs Free Energy 0.128583 Eh
Sum of electronic and zero-point Energies -988.558812 Eh
Sum of electronic and thermal Energies -988.546151 Eh
Sum of electronic and thermal Enthalpies -988.545207 Eh
Sum of electronic and thermal Free Energies -988.597718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8461 0.8931 3.2294 5.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1038 -78.5655 -93.6603 3.3598 -10.9612 -3.0360

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