GENERAL INFO

Title: 000264723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N4OS
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: -1002.27792110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0530 -0.7278 1.3762 1.5577

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3726 -91.6240 -91.1584 -9.7883 -9.2795 -0.0421

JOB |

Energies

Energy Value Units
SCF Done: -1002.27792542 Eh
Zero-point correction 0.180587 Eh
Thermal correction to Energy 0.193786 Eh
Thermal correction to Enthalpy 0.194730 Eh
Thermal correction to Gibbs Free Energy 0.139421 Eh
Sum of electronic and zero-point Energies -1002.097338 Eh
Sum of electronic and thermal Energies -1002.084139 Eh
Sum of electronic and thermal Enthalpies -1002.083195 Eh
Sum of electronic and thermal Free Energies -1002.138504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0211 0.4956 -1.4765 1.5576

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9627 -90.4371 -91.6480 11.7507 7.3575 -0.1455

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