GENERAL INFO

Title: 000118726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 12 N 2 O 3 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: -891.990131078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3471 -1.5276 1.7581 5.8324

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7789 -72.6114 -71.8590 5.9723 8.5739 3.4902

JOB |

Energies

Energy Value Units
SCF Done: -891.990107157 Eh
Zero-point correction 0.173226 Eh
Thermal correction to Energy 0.187367 Eh
Thermal correction to Enthalpy 0.188311 Eh
Thermal correction to Gibbs Free Energy 0.130018 Eh
Sum of electronic and zero-point Energies -891.816881 Eh
Sum of electronic and thermal Energies -891.802740 Eh
Sum of electronic and thermal Enthalpies -891.801796 Eh
Sum of electronic and thermal Free Energies -891.860089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4434 0.8190 -1.9272 5.8323

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5597 -70.8894 -74.7084 -10.1482 -3.0924 2.3087

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