GENERAL INFO

Title: 000082054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 2 O 5 S 2
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: -1744.54175188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -1.3206 -0.0029 1.3206

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6283 -127.5051 -139.5556 -0.0004 38.6279 -0.0052

JOB |

Energies

Energy Value Units
SCF Done: -1744.54174029 Eh
Zero-point correction 0.226013 Eh
Thermal correction to Energy 0.247950 Eh
Thermal correction to Enthalpy 0.248894 Eh
Thermal correction to Gibbs Free Energy 0.172183 Eh
Sum of electronic and zero-point Energies -1744.315727 Eh
Sum of electronic and thermal Energies -1744.293790 Eh
Sum of electronic and thermal Enthalpies -1744.292846 Eh
Sum of electronic and thermal Free Energies -1744.369558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -1.3205 0.0040 1.3205

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5209 -127.9673 -140.6635 0.0426 39.2670 -0.0105

Report data Creative Commons License
This HTML file Creative Commons License