GENERAL INFO

Title: 000020049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 N 2 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: -855.081517896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4200 -0.4773 -0.8556 2.6108

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5540 -62.7941 -71.7544 -4.5318 -7.7707 -3.3187

JOB |

Energies

Energy Value Units
SCF Done: -855.081417482 Eh
Zero-point correction 0.178051 Eh
Thermal correction to Energy 0.191154 Eh
Thermal correction to Enthalpy 0.192098 Eh
Thermal correction to Gibbs Free Energy 0.135501 Eh
Sum of electronic and zero-point Energies -854.903366 Eh
Sum of electronic and thermal Energies -854.890264 Eh
Sum of electronic and thermal Enthalpies -854.889320 Eh
Sum of electronic and thermal Free Energies -854.945916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4614 0.1444 0.8590 2.6110

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7006 -62.2103 -71.2779 0.3299 -8.7070 -2.5695

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