GENERAL INFO

Title: 000222662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6N4O2S
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: -960.813711624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9714 8.9860 0.5422 10.2838

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1831 -69.3696 -76.6772 13.5997 2.8221 0.8420

JOB |

Energies

Energy Value Units
SCF Done: -960.813724935 Eh
Zero-point correction 0.119839 Eh
Thermal correction to Energy 0.131303 Eh
Thermal correction to Enthalpy 0.132247 Eh
Thermal correction to Gibbs Free Energy 0.081720 Eh
Sum of electronic and zero-point Energies -960.693886 Eh
Sum of electronic and thermal Energies -960.682422 Eh
Sum of electronic and thermal Enthalpies -960.681478 Eh
Sum of electronic and thermal Free Energies -960.732005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3541 8.7794 0.0795 10.2835

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4857 -70.5982 -77.0650 -16.9471 0.1340 0.0239

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