GENERAL INFO

Title: 000182332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 N 2 S 3
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: -1572.06728404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8694 -0.7490 -0.0994 4.9277

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9144 -92.8977 -93.3093 2.6726 0.5064 0.1046

JOB |

Energies

Energy Value Units
SCF Done: -1572.06728718 Eh
Zero-point correction 0.096407 Eh
Thermal correction to Energy 0.107075 Eh
Thermal correction to Enthalpy 0.108020 Eh
Thermal correction to Gibbs Free Energy 0.058279 Eh
Sum of electronic and zero-point Energies -1571.970880 Eh
Sum of electronic and thermal Energies -1571.960212 Eh
Sum of electronic and thermal Enthalpies -1571.959268 Eh
Sum of electronic and thermal Free Energies -1572.009008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8832 0.6599 0.0022 4.9276

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2226 -93.2080 -93.3285 -2.4207 -0.0251 0.0147

Report data Creative Commons License
This HTML file Creative Commons License