GENERAL INFO

Title: 000094706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 2 O 4 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: -1554.18196636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5077 -0.1198 -1.5754 3.8471

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9260 -111.1846 -116.1866 3.3712 29.0486 4.2623

JOB |

Energies

Energy Value Units
SCF Done: -1554.18197067 Eh
Zero-point correction 0.185647 Eh
Thermal correction to Energy 0.203346 Eh
Thermal correction to Enthalpy 0.204290 Eh
Thermal correction to Gibbs Free Energy 0.138528 Eh
Sum of electronic and zero-point Energies -1553.996324 Eh
Sum of electronic and thermal Energies -1553.978625 Eh
Sum of electronic and thermal Enthalpies -1553.977681 Eh
Sum of electronic and thermal Free Energies -1554.043443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5193 0.2431 1.5348 3.8471

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1212 -110.2541 -116.8074 -5.1370 -28.2704 4.2419

Report data Creative Commons License
This HTML file Creative Commons License