GENERAL INFO

Title: 000058712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 3 N 3 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: -1702.29207049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 0.0001 -0.0079 0.0082

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4525 -122.4775 -108.0951 -0.0045 0.0200 0.0109

JOB |

Energies

Energy Value Units
SCF Done: -1702.29208157 Eh
Zero-point correction 0.100771 Eh
Thermal correction to Energy 0.115128 Eh
Thermal correction to Enthalpy 0.116072 Eh
Thermal correction to Gibbs Free Energy 0.053169 Eh
Sum of electronic and zero-point Energies -1702.191311 Eh
Sum of electronic and thermal Energies -1702.176953 Eh
Sum of electronic and thermal Enthalpies -1702.176009 Eh
Sum of electronic and thermal Free Energies -1702.238912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0021 -0.0079 0.0082

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4781 -122.4521 -108.0969 0.0024 -0.0005 0.0020

Report data Creative Commons License
This HTML file Creative Commons License