GENERAL INFO

Title: 000218168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O4S2
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: -1633.90749230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1880 -1.6057 -0.8737 4.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8662 -118.8661 -130.2483 2.8807 0.3295 1.1291

JOB |

Energies

Energy Value Units
SCF Done: -1633.90748042 Eh
Zero-point correction 0.263067 Eh
Thermal correction to Energy 0.284480 Eh
Thermal correction to Enthalpy 0.285424 Eh
Thermal correction to Gibbs Free Energy 0.209552 Eh
Sum of electronic and zero-point Energies -1633.644414 Eh
Sum of electronic and thermal Energies -1633.623000 Eh
Sum of electronic and thermal Enthalpies -1633.622056 Eh
Sum of electronic and thermal Free Energies -1633.697929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2046 1.4509 -1.0479 4.5697

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0579 -118.7726 -130.2096 1.6175 0.3698 1.4478

Report data Creative Commons License
This HTML file Creative Commons License