GENERAL INFO

Title: 000252217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10N4S
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: -851.054061623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1881 -0.5420 -0.0479 0.5757

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4108 -57.1586 -77.0424 6.8727 -0.0852 0.1199

JOB |

Energies

Energy Value Units
SCF Done: -851.054052140 Eh
Zero-point correction 0.162648 Eh
Thermal correction to Energy 0.175468 Eh
Thermal correction to Enthalpy 0.176413 Eh
Thermal correction to Gibbs Free Energy 0.123226 Eh
Sum of electronic and zero-point Energies -850.891405 Eh
Sum of electronic and thermal Energies -850.878584 Eh
Sum of electronic and thermal Enthalpies -850.877640 Eh
Sum of electronic and thermal Free Energies -850.930826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2646 -0.5084 0.0488 0.5752

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3532 -55.4438 -77.0414 -5.5517 -0.1042 -0.1124

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