GENERAL INFO

Title: 000276402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7N3OS
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: -907.758434116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7060 7.5945 0.6831 7.8137

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5433 -76.7636 -79.9890 7.6172 2.4569 -0.5207

JOB |

Energies

Energy Value Units
SCF Done: -907.758453843 Eh
Zero-point correction 0.136431 Eh
Thermal correction to Energy 0.147289 Eh
Thermal correction to Enthalpy 0.148233 Eh
Thermal correction to Gibbs Free Energy 0.099267 Eh
Sum of electronic and zero-point Energies -907.622023 Eh
Sum of electronic and thermal Energies -907.611165 Eh
Sum of electronic and thermal Enthalpies -907.610221 Eh
Sum of electronic and thermal Free Energies -907.659187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1381 -7.7302 0.0031 7.8136

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7402 -78.7056 -80.1038 11.4363 0.0030 -0.0103

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