GENERAL INFO

Title: 000237424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7N5S
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: -903.870574654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7073 2.6919 0.3202 6.3184

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9472 -76.8827 -76.8989 2.3144 0.3013 0.1686

JOB |

Energies

Energy Value Units
SCF Done: -903.870565110 Eh
Zero-point correction 0.135035 Eh
Thermal correction to Energy 0.145847 Eh
Thermal correction to Enthalpy 0.146791 Eh
Thermal correction to Gibbs Free Energy 0.098047 Eh
Sum of electronic and zero-point Energies -903.735530 Eh
Sum of electronic and thermal Energies -903.724718 Eh
Sum of electronic and thermal Enthalpies -903.723774 Eh
Sum of electronic and thermal Free Energies -903.772518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9091 -3.9779 0.0014 6.3185

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4017 -79.5759 -76.9514 2.5395 -0.0067 -0.0084

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