GENERAL INFO

Title: 000152773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 N 4 S 1
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: -963.974629327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9146 2.9028 -4.5937 6.1663

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5041 -85.5593 -91.9060 1.9512 -0.3519 2.3842

JOB |

Energies

Energy Value Units
SCF Done: -963.974678903 Eh
Zero-point correction 0.159090 Eh
Thermal correction to Energy 0.171294 Eh
Thermal correction to Enthalpy 0.172238 Eh
Thermal correction to Gibbs Free Energy 0.118382 Eh
Sum of electronic and zero-point Energies -963.815589 Eh
Sum of electronic and thermal Energies -963.803385 Eh
Sum of electronic and thermal Enthalpies -963.802441 Eh
Sum of electronic and thermal Free Energies -963.856297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2022 4.9233 1.8802 6.1667

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7437 -88.5236 -86.2669 0.6508 -1.2600 -2.1708

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