GENERAL INFO

Title: 000090903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -2125.99643078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2686 -2.6326 -0.1733 2.6519

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4172 -187.2997 -217.9598 -16.1409 -11.5185 -16.6145

JOB |

Energies

Energy Value Units
SCF Done: -2125.99628493 Eh
Zero-point correction 0.368723 Eh
Thermal correction to Energy 0.399725 Eh
Thermal correction to Enthalpy 0.400669 Eh
Thermal correction to Gibbs Free Energy 0.302662 Eh
Sum of electronic and zero-point Energies -2125.627562 Eh
Sum of electronic and thermal Energies -2125.596560 Eh
Sum of electronic and thermal Enthalpies -2125.595616 Eh
Sum of electronic and thermal Free Energies -2125.693622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2655 -2.5875 0.5152 2.6516

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5470 -188.9505 -214.6937 9.5898 -22.3931 14.0701

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