GENERAL INFO

Title: 000270969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N4OS
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: -1080.79167334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7888 -0.8980 0.3903 1.2574

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7926 -104.3424 -100.9919 -3.0878 -4.5352 2.4901

JOB |

Energies

Energy Value Units
SCF Done: -1080.79167200 Eh
Zero-point correction 0.235498 Eh
Thermal correction to Energy 0.252116 Eh
Thermal correction to Enthalpy 0.253061 Eh
Thermal correction to Gibbs Free Energy 0.189338 Eh
Sum of electronic and zero-point Energies -1080.556174 Eh
Sum of electronic and thermal Energies -1080.539556 Eh
Sum of electronic and thermal Enthalpies -1080.538611 Eh
Sum of electronic and thermal Free Energies -1080.602334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7963 0.8945 -0.3832 1.2574

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4829 -104.1093 -101.0812 2.9539 4.4482 2.4487

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