GENERAL INFO

Title: 000264545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162721
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: -1153.84528223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2140 -1.8083 1.0325 2.4104

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6785 -94.4751 -101.3013 9.9780 3.0706 -2.6079

JOB |

Energies

Energy Value Units
SCF Done: -1153.84529952 Eh
Zero-point correction 0.209469 Eh
Thermal correction to Energy 0.226059 Eh
Thermal correction to Enthalpy 0.227003 Eh
Thermal correction to Gibbs Free Energy 0.164331 Eh
Sum of electronic and zero-point Energies -1153.635831 Eh
Sum of electronic and thermal Energies -1153.619241 Eh
Sum of electronic and thermal Enthalpies -1153.618297 Eh
Sum of electronic and thermal Free Energies -1153.680969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3628 1.9568 -0.3514 2.4103

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6812 -94.9295 -100.9667 -10.7084 -3.2437 -0.0144

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