GENERAL INFO

Title: 000199039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1040.09329097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9352 1.1314 -0.4236 5.0809

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4948 -95.6257 -104.1069 13.3042 -4.5438 -2.1978

JOB |

Energies

Energy Value Units
SCF Done: -1040.09327011 Eh
Zero-point correction 0.171553 Eh
Thermal correction to Energy 0.184298 Eh
Thermal correction to Enthalpy 0.185243 Eh
Thermal correction to Gibbs Free Energy 0.131544 Eh
Sum of electronic and zero-point Energies -1039.921717 Eh
Sum of electronic and thermal Energies -1039.908972 Eh
Sum of electronic and thermal Enthalpies -1039.908028 Eh
Sum of electronic and thermal Free Energies -1039.961726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0210 0.7775 -0.0064 5.0809

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3225 -97.2329 -104.7223 -11.0641 -0.0170 0.0384

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