GENERAL INFO

Title: 000285132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N4O2S
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: -1075.99086660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9588 1.1060 0.1320 1.4697

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0489 -108.4417 -101.0052 8.4115 3.0256 -3.5266

JOB |

Energies

Energy Value Units
SCF Done: -1075.99080872 Eh
Zero-point correction 0.157134 Eh
Thermal correction to Energy 0.171141 Eh
Thermal correction to Enthalpy 0.172086 Eh
Thermal correction to Gibbs Free Energy 0.115235 Eh
Sum of electronic and zero-point Energies -1075.833674 Eh
Sum of electronic and thermal Energies -1075.819667 Eh
Sum of electronic and thermal Enthalpies -1075.818723 Eh
Sum of electronic and thermal Free Energies -1075.875574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7512 -1.2392 0.2451 1.4697

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8408 -110.3094 -101.5149 1.3167 0.6538 4.6382

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