GENERAL INFO

Title: 000132389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 N 3 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: -946.795832344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2726 -2.0925 0.0000 4.7575

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5293 -77.2510 -93.0972 0.6569 0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -946.795841363 Eh
Zero-point correction 0.150912 Eh
Thermal correction to Energy 0.161651 Eh
Thermal correction to Enthalpy 0.162596 Eh
Thermal correction to Gibbs Free Energy 0.114597 Eh
Sum of electronic and zero-point Energies -946.644929 Eh
Sum of electronic and thermal Energies -946.634190 Eh
Sum of electronic and thermal Enthalpies -946.633246 Eh
Sum of electronic and thermal Free Energies -946.681244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1674 -2.2949 0.0000 4.7575

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3071 -76.9161 -93.0970 0.6044 -0.0001 0.0000

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