GENERAL INFO

Title: 000121714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -1591.58232680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3508 1.0515 2.3749 4.2396

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8677 -111.9158 -112.1097 12.4044 -11.5833 2.0477

JOB |

Energies

Energy Value Units
SCF Done: -1591.58234716 Eh
Zero-point correction 0.197659 Eh
Thermal correction to Energy 0.218104 Eh
Thermal correction to Enthalpy 0.219048 Eh
Thermal correction to Gibbs Free Energy 0.145239 Eh
Sum of electronic and zero-point Energies -1591.384688 Eh
Sum of electronic and thermal Energies -1591.364243 Eh
Sum of electronic and thermal Enthalpies -1591.363299 Eh
Sum of electronic and thermal Free Energies -1591.437108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1687 -2.5514 -1.1896 4.2385

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5258 -110.8294 -116.8119 -0.6301 13.6919 -0.6201

Report data Creative Commons License
This HTML file Creative Commons License