GENERAL INFO

Title: 000010382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -837.639300535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6548 3.9733 -1.1368 4.4517

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7625 -68.7745 -74.6106 6.1299 -6.0279 -1.2960

JOB |

Energies

Energy Value Units
SCF Done: -837.639297825 Eh
Zero-point correction 0.151781 Eh
Thermal correction to Energy 0.162430 Eh
Thermal correction to Enthalpy 0.163374 Eh
Thermal correction to Gibbs Free Energy 0.113887 Eh
Sum of electronic and zero-point Energies -837.487517 Eh
Sum of electronic and thermal Energies -837.476868 Eh
Sum of electronic and thermal Enthalpies -837.475924 Eh
Sum of electronic and thermal Free Energies -837.525411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4573 -4.0069 1.2801 4.4517

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1455 -70.2171 -73.6284 -4.0472 5.7431 -1.6684

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