GENERAL INFO

Title: 000077734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55613
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: -851.460097663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2957 1.6716 0.0012 4.6095

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5146 -70.8985 -64.2634 5.4473 -0.0031 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -851.460085110 Eh
Zero-point correction 0.109556 Eh
Thermal correction to Energy 0.119850 Eh
Thermal correction to Enthalpy 0.120795 Eh
Thermal correction to Gibbs Free Energy 0.071409 Eh
Sum of electronic and zero-point Energies -851.350530 Eh
Sum of electronic and thermal Energies -851.340235 Eh
Sum of electronic and thermal Enthalpies -851.339291 Eh
Sum of electronic and thermal Free Energies -851.388676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4260 -1.2879 -0.0012 4.6096

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9042 -71.4996 -64.2639 -5.4271 0.0030 -0.0014

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