GENERAL INFO

Title: 000257158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N4O3S
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: -1153.83283598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7164 0.6747 1.4911 4.0608

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1000 -110.1026 -107.4266 4.4031 -5.9052 -1.1906

JOB |

Energies

Energy Value Units
SCF Done: -1153.83280243 Eh
Zero-point correction 0.210212 Eh
Thermal correction to Energy 0.227253 Eh
Thermal correction to Enthalpy 0.228197 Eh
Thermal correction to Gibbs Free Energy 0.162619 Eh
Sum of electronic and zero-point Energies -1153.622590 Eh
Sum of electronic and thermal Energies -1153.605549 Eh
Sum of electronic and thermal Enthalpies -1153.604605 Eh
Sum of electronic and thermal Free Energies -1153.670183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7766 0.0944 1.4897 4.0609

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2317 -108.6808 -108.9687 6.1920 1.7882 1.5706

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