GENERAL INFO

Title: 000078163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53385
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: -1669.41550869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7614 -3.1096 0.4988 3.6085

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1070 -140.2580 -137.7183 -10.7834 -5.4848 -5.5882

JOB |

Energies

Energy Value Units
SCF Done: -1669.41542505 Eh
Zero-point correction 0.222625 Eh
Thermal correction to Energy 0.243119 Eh
Thermal correction to Enthalpy 0.244064 Eh
Thermal correction to Gibbs Free Energy 0.172025 Eh
Sum of electronic and zero-point Energies -1669.192800 Eh
Sum of electronic and thermal Energies -1669.172306 Eh
Sum of electronic and thermal Enthalpies -1669.171361 Eh
Sum of electronic and thermal Free Energies -1669.243400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6612 -2.9922 -1.1459 3.6091

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9047 -141.3090 -135.3563 13.8836 -2.9403 4.8175

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