GENERAL INFO

Title: 000115142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 N 3 O 9 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1467.51641571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7441 -0.1791 -0.0011 8.7460

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0904 -147.1422 -129.5556 0.7043 -0.0028 -0.0046

JOB |

Energies

Energy Value Units
SCF Done: -1467.51641365 Eh
Zero-point correction 0.099193 Eh
Thermal correction to Energy 0.116237 Eh
Thermal correction to Enthalpy 0.117182 Eh
Thermal correction to Gibbs Free Energy 0.051590 Eh
Sum of electronic and zero-point Energies -1467.417220 Eh
Sum of electronic and thermal Energies -1467.400176 Eh
Sum of electronic and thermal Enthalpies -1467.399232 Eh
Sum of electronic and thermal Free Energies -1467.464824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7775 -0.3782 -0.0009 7.7867

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8078 -147.1226 -129.5559 0.1013 -0.0021 -0.0047

Report data Creative Commons License
This HTML file Creative Commons License