GENERAL INFO

Title: 000140980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -838.006611537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1152 -0.5195 0.4097 4.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3366 -46.0552 -70.9008 1.8051 -0.1060 0.7298

JOB |

Energies

Energy Value Units
SCF Done: -838.006608788 Eh
Zero-point correction 0.167154 Eh
Thermal correction to Energy 0.177338 Eh
Thermal correction to Enthalpy 0.178283 Eh
Thermal correction to Gibbs Free Energy 0.131845 Eh
Sum of electronic and zero-point Energies -837.839455 Eh
Sum of electronic and thermal Energies -837.829270 Eh
Sum of electronic and thermal Enthalpies -837.828326 Eh
Sum of electronic and thermal Free Energies -837.874764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0348 -3.4767 0.4900 4.0581

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7988 -49.8315 -70.8503 -1.4124 1.0068 0.0042

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