GENERAL INFO

Title: 000034665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -851.510995177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4902 -0.5602 -0.8298 1.7953

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0350 -57.3979 -72.0531 -6.6269 2.6061 -1.9325

JOB |

Energies

Energy Value Units
SCF Done: -851.510981083 Eh
Zero-point correction 0.111291 Eh
Thermal correction to Energy 0.121420 Eh
Thermal correction to Enthalpy 0.122364 Eh
Thermal correction to Gibbs Free Energy 0.074049 Eh
Sum of electronic and zero-point Energies -851.399690 Eh
Sum of electronic and thermal Energies -851.389561 Eh
Sum of electronic and thermal Enthalpies -851.388617 Eh
Sum of electronic and thermal Free Energies -851.436932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4053 0.6614 -0.9004 1.7952

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1237 -55.6030 -72.2729 -7.6649 -1.6084 0.9631

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