GENERAL INFO

Title: 000264526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N4O2S
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: -1077.48584707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1752 -1.0407 -0.4792 3.3756

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3928 -101.9739 -91.4664 -3.3680 -1.6294 -3.0127

JOB |

Energies

Energy Value Units
SCF Done: -1077.48584175 Eh
Zero-point correction 0.183444 Eh
Thermal correction to Energy 0.198044 Eh
Thermal correction to Enthalpy 0.198988 Eh
Thermal correction to Gibbs Free Energy 0.140958 Eh
Sum of electronic and zero-point Energies -1077.302398 Eh
Sum of electronic and thermal Energies -1077.287798 Eh
Sum of electronic and thermal Enthalpies -1077.286854 Eh
Sum of electronic and thermal Free Energies -1077.344883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9652 1.6070 0.1437 3.3757

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6381 -101.0787 -90.8156 3.8881 1.3725 -0.7620

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