GENERAL INFO

Title: 000189072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1077.46415168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 -1.6347 -0.0028 1.6347

Quadrupole moment

XX YY ZZ XY XZ YZ
67.8130 -74.4991 -93.8956 -0.0191 -9.1127 0.0202

JOB |

Energies

Energy Value Units
SCF Done: -1077.46415761 Eh
Zero-point correction 0.174975 Eh
Thermal correction to Energy 0.189554 Eh
Thermal correction to Enthalpy 0.190498 Eh
Thermal correction to Gibbs Free Energy 0.131450 Eh
Sum of electronic and zero-point Energies -1077.289183 Eh
Sum of electronic and thermal Energies -1077.274604 Eh
Sum of electronic and thermal Enthalpies -1077.273660 Eh
Sum of electronic and thermal Free Energies -1077.332707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -3.2562 0.0002 3.2562

Quadrupole moment

XX YY ZZ XY XZ YZ
68.1979 -73.6737 -94.2808 0.0009 -4.5397 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License