GENERAL INFO

Title: 000052687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 N 2 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: -700.172660440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8868 -1.6121 1.7782 3.7543

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9085 -46.4275 -48.6124 -5.1576 -3.1443 1.0219

JOB |

Energies

Energy Value Units
SCF Done: -700.172629491 Eh
Zero-point correction 0.096308 Eh
Thermal correction to Energy 0.103273 Eh
Thermal correction to Enthalpy 0.104218 Eh
Thermal correction to Gibbs Free Energy 0.064300 Eh
Sum of electronic and zero-point Energies -700.076322 Eh
Sum of electronic and thermal Energies -700.069356 Eh
Sum of electronic and thermal Enthalpies -700.068412 Eh
Sum of electronic and thermal Free Energies -700.108329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8271 2.0093 1.4368 3.7543

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1356 -45.0546 -47.6914 -3.1598 2.3093 -1.4503

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