GENERAL INFO

Title: 000113245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 4 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: -2012.00635932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.1347 -2.0866 1.5003 14.3664

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2284 -185.5953 -167.4547 -61.4718 -3.6852 4.6716

JOB |

Energies

Energy Value Units
SCF Done: -2012.00627644 Eh
Zero-point correction 0.357904 Eh
Thermal correction to Energy 0.385406 Eh
Thermal correction to Enthalpy 0.386350 Eh
Thermal correction to Gibbs Free Energy 0.297544 Eh
Sum of electronic and zero-point Energies -2011.648373 Eh
Sum of electronic and thermal Energies -2011.620871 Eh
Sum of electronic and thermal Enthalpies -2011.619926 Eh
Sum of electronic and thermal Free Energies -2011.708732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.2235 -0.4522 1.9758 14.3672

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0325 -167.5488 -183.0741 -15.9580 -57.0422 -1.5637

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