GENERAL INFO

Title: 000239278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N4OS
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: -1003.51252155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7523 0.3601 0.0207 0.8343

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9947 -86.6385 -92.5472 -23.3302 -1.3908 0.3644

JOB |

Energies

Energy Value Units
SCF Done: -1003.51252539 Eh
Zero-point correction 0.201177 Eh
Thermal correction to Energy 0.215904 Eh
Thermal correction to Enthalpy 0.216848 Eh
Thermal correction to Gibbs Free Energy 0.158641 Eh
Sum of electronic and zero-point Energies -1003.311348 Eh
Sum of electronic and thermal Energies -1003.296621 Eh
Sum of electronic and thermal Enthalpies -1003.295677 Eh
Sum of electronic and thermal Free Energies -1003.353885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7714 0.3175 0.0109 0.8342

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7734 -84.1065 -92.5702 24.0798 -0.0124 -0.1550

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