GENERAL INFO

Title: 000097281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -1669.41714898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2468 -2.0514 1.0001 4.8211

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1998 -148.4498 -134.7557 -12.4918 -2.2738 -1.3016

JOB |

Energies

Energy Value Units
SCF Done: -1669.41713237 Eh
Zero-point correction 0.222913 Eh
Thermal correction to Energy 0.243316 Eh
Thermal correction to Enthalpy 0.244260 Eh
Thermal correction to Gibbs Free Energy 0.172483 Eh
Sum of electronic and zero-point Energies -1669.194219 Eh
Sum of electronic and thermal Energies -1669.173817 Eh
Sum of electronic and thermal Enthalpies -1669.172872 Eh
Sum of electronic and thermal Free Energies -1669.244650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2096 -2.1311 -0.9901 4.8211

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7372 -147.7799 -134.4568 14.5599 -2.1708 1.3347

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