GENERAL INFO

Title: 000095967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 N 5 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: -1095.38461447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5693 2.5699 1.4900 3.9275

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3129 -96.1528 -109.0867 -11.4837 -23.4698 2.5247

JOB |

Energies

Energy Value Units
SCF Done: -1095.38457807 Eh
Zero-point correction 0.188733 Eh
Thermal correction to Energy 0.202349 Eh
Thermal correction to Enthalpy 0.203293 Eh
Thermal correction to Gibbs Free Energy 0.145535 Eh
Sum of electronic and zero-point Energies -1095.195845 Eh
Sum of electronic and thermal Energies -1095.182229 Eh
Sum of electronic and thermal Enthalpies -1095.181285 Eh
Sum of electronic and thermal Free Energies -1095.239043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5347 -2.6081 -1.4839 3.9280

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8932 -100.6892 -102.2561 -26.5614 3.4668 3.8101

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