GENERAL INFO

Title: 000219234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11N4PS
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: -1192.73204551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6888 0.1433 -1.5961 3.1301

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6884 -89.2891 -89.3214 -0.8282 -4.0511 -1.4048

JOB |

Energies

Energy Value Units
SCF Done: -1192.73208601 Eh
Zero-point correction 0.177866 Eh
Thermal correction to Energy 0.191529 Eh
Thermal correction to Enthalpy 0.192473 Eh
Thermal correction to Gibbs Free Energy 0.136696 Eh
Sum of electronic and zero-point Energies -1192.554220 Eh
Sum of electronic and thermal Energies -1192.540557 Eh
Sum of electronic and thermal Enthalpies -1192.539613 Eh
Sum of electronic and thermal Free Energies -1192.595390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6454 1.0596 1.2964 3.1307

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4305 -87.8721 -90.9854 -1.8347 -2.7245 0.2782

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