GENERAL INFO

Title: 000285119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12N4S
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: -852.169478837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8224 -0.3737 -0.0443 1.8608

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4485 -82.0640 -73.4429 2.4499 0.1866 0.0638

JOB |

Energies

Energy Value Units
SCF Done: -852.169471395 Eh
Zero-point correction 0.182782 Eh
Thermal correction to Energy 0.195540 Eh
Thermal correction to Enthalpy 0.196485 Eh
Thermal correction to Gibbs Free Energy 0.143148 Eh
Sum of electronic and zero-point Energies -851.986690 Eh
Sum of electronic and thermal Energies -851.973931 Eh
Sum of electronic and thermal Enthalpies -851.972987 Eh
Sum of electronic and thermal Free Energies -852.026324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8041 -0.4563 0.0058 1.8610

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9173 -81.8962 -73.4424 3.4526 0.0091 0.0069

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