GENERAL INFO

Title: 000270966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169475
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: -1080.77944615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1071 0.8973 1.1861 1.4911

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5894 -101.9060 -104.6047 -7.9227 12.1470 -1.2453

JOB |

Energies

Energy Value Units
SCF Done: -1080.77939668 Eh
Zero-point correction 0.236285 Eh
Thermal correction to Energy 0.251330 Eh
Thermal correction to Enthalpy 0.252275 Eh
Thermal correction to Gibbs Free Energy 0.192828 Eh
Sum of electronic and zero-point Energies -1080.543112 Eh
Sum of electronic and thermal Energies -1080.528066 Eh
Sum of electronic and thermal Enthalpies -1080.527122 Eh
Sum of electronic and thermal Free Energies -1080.586569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0602 0.4800 -1.4103 1.4910

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2357 -101.1781 -105.2932 11.3384 8.8201 -0.2753

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