GENERAL INFO

Title: 000250727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13N3OS
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: -949.435139228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5501 -1.7654 -0.8041 6.8314

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8822 -91.2530 -87.6075 13.4758 1.3647 0.1778

JOB |

Energies

Energy Value Units
SCF Done: -949.435138412 Eh
Zero-point correction 0.209894 Eh
Thermal correction to Energy 0.223651 Eh
Thermal correction to Enthalpy 0.224595 Eh
Thermal correction to Gibbs Free Energy 0.169659 Eh
Sum of electronic and zero-point Energies -949.225244 Eh
Sum of electronic and thermal Energies -949.211487 Eh
Sum of electronic and thermal Enthalpies -949.210543 Eh
Sum of electronic and thermal Free Energies -949.265479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5980 1.6206 0.7123 6.8314

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4201 -91.1304 -87.6580 -14.5388 -0.9953 0.1596

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