GENERAL INFO

Title: 000283462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N4OS
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: -963.027989116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5790 -7.9596 -0.6251 8.7495

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1307 -93.3961 -84.2382 4.4887 2.0055 -1.5506

JOB |

Energies

Energy Value Units
SCF Done: -963.027996252 Eh
Zero-point correction 0.151454 Eh
Thermal correction to Energy 0.163436 Eh
Thermal correction to Enthalpy 0.164381 Eh
Thermal correction to Gibbs Free Energy 0.111569 Eh
Sum of electronic and zero-point Energies -962.876543 Eh
Sum of electronic and thermal Energies -962.864560 Eh
Sum of electronic and thermal Enthalpies -962.863616 Eh
Sum of electronic and thermal Free Energies -962.916428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9280 -8.2451 -0.0009 8.7495

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2185 -96.7268 -84.2543 -8.9957 -0.0026 -0.0039

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