GENERAL INFO

Title: 000148884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 8 N 2 O 6 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: -1436.73595828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0240 1.8819 -0.0039 1.8821

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3997 -79.8630 -84.3393 0.0140 13.0278 0.0395

JOB |

Energies

Energy Value Units
SCF Done: -1436.73600522 Eh
Zero-point correction 0.128620 Eh
Thermal correction to Energy 0.143464 Eh
Thermal correction to Enthalpy 0.144408 Eh
Thermal correction to Gibbs Free Energy 0.087741 Eh
Sum of electronic and zero-point Energies -1436.607386 Eh
Sum of electronic and thermal Energies -1436.592542 Eh
Sum of electronic and thermal Enthalpies -1436.591597 Eh
Sum of electronic and thermal Free Energies -1436.648264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0202 1.8820 0.0060 1.8821

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4058 -78.5954 -82.3323 -0.0554 11.1108 -0.0181

Report data Creative Commons License
This HTML file Creative Commons License