GENERAL INFO

Title: 000074644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 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: -1134.66521285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6228 -0.8635 -0.0002 4.7028

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2379 -89.1858 -108.5939 2.6758 0.0004 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1134.66521333 Eh
Zero-point correction 0.216831 Eh
Thermal correction to Energy 0.232236 Eh
Thermal correction to Enthalpy 0.233180 Eh
Thermal correction to Gibbs Free Energy 0.170916 Eh
Sum of electronic and zero-point Energies -1134.448382 Eh
Sum of electronic and thermal Energies -1134.432978 Eh
Sum of electronic and thermal Enthalpies -1134.432034 Eh
Sum of electronic and thermal Free Energies -1134.494297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6291 -0.8294 -0.0002 4.7028

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6046 -89.1870 -108.5940 2.5250 0.0007 0.0011

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