GENERAL INFO

Title: 000123770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -1519.90471736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7404 1.6100 -1.4323 2.2785

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8406 -115.3516 -108.2099 -9.3962 -1.4596 1.9467

JOB |

Energies

Energy Value Units
SCF Done: -1519.90469036 Eh
Zero-point correction 0.244067 Eh
Thermal correction to Energy 0.263257 Eh
Thermal correction to Enthalpy 0.264201 Eh
Thermal correction to Gibbs Free Energy 0.193267 Eh
Sum of electronic and zero-point Energies -1519.660624 Eh
Sum of electronic and thermal Energies -1519.641433 Eh
Sum of electronic and thermal Enthalpies -1519.640489 Eh
Sum of electronic and thermal Free Energies -1519.711423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6378 0.9934 -1.9485 2.2782

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3824 -106.8099 -114.2406 -1.6114 -6.9764 0.1337

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