GENERAL INFO

Title: 000192281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 3 O 1 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: -1099.21135863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4424 -1.2415 -0.7458 1.5144

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6400 -90.8653 -107.5091 10.9296 -4.0277 -2.1057

JOB |

Energies

Energy Value Units
SCF Done: -1099.21129999 Eh
Zero-point correction 0.187138 Eh
Thermal correction to Energy 0.201149 Eh
Thermal correction to Enthalpy 0.202093 Eh
Thermal correction to Gibbs Free Energy 0.144966 Eh
Sum of electronic and zero-point Energies -1099.024162 Eh
Sum of electronic and thermal Energies -1099.010151 Eh
Sum of electronic and thermal Enthalpies -1099.009207 Eh
Sum of electronic and thermal Free Energies -1099.066334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3590 -1.1832 -0.8742 1.5143

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9838 -92.7990 -107.9911 13.8237 -2.7114 0.9032

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