GENERAL INFO

Title: 000263413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N4S
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: -1005.64728033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6270 -0.7230 -0.3200 2.7434

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0306 -102.9477 -97.6593 -6.5807 -4.3251 -1.2301

JOB |

Energies

Energy Value Units
SCF Done: -1005.64730826 Eh
Zero-point correction 0.231371 Eh
Thermal correction to Energy 0.246560 Eh
Thermal correction to Enthalpy 0.247504 Eh
Thermal correction to Gibbs Free Energy 0.187802 Eh
Sum of electronic and zero-point Energies -1005.415938 Eh
Sum of electronic and thermal Energies -1005.400748 Eh
Sum of electronic and thermal Enthalpies -1005.399804 Eh
Sum of electronic and thermal Free Energies -1005.459506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6236 0.8012 0.0493 2.7436

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1156 -102.4882 -97.9610 7.2382 -0.5444 1.0854

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