GENERAL INFO

Title: 000040118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 O 5 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: -1311.11388619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4731 4.5297 -0.0087 4.7632

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7627 -139.6212 -131.2678 11.2498 0.0138 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -1311.11387696 Eh
Zero-point correction 0.186587 Eh
Thermal correction to Energy 0.202535 Eh
Thermal correction to Enthalpy 0.203479 Eh
Thermal correction to Gibbs Free Energy 0.143166 Eh
Sum of electronic and zero-point Energies -1310.927290 Eh
Sum of electronic and thermal Energies -1310.911342 Eh
Sum of electronic and thermal Enthalpies -1310.910397 Eh
Sum of electronic and thermal Free Energies -1310.970711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4035 4.5517 -0.0087 4.7632

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3504 -138.6494 -131.2678 9.9632 0.0143 -0.0005

Report data Creative Commons License
This HTML file Creative Commons License