GENERAL INFO

Title: 000117122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 N 6 O 1 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: -2091.18178441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6338 -0.2431 -0.1108 4.6415

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5763 -195.0770 -209.3996 17.9754 -0.3811 -1.3971

JOB |

Energies

Energy Value Units
SCF Done: -2091.18177130 Eh
Zero-point correction 0.475020 Eh
Thermal correction to Energy 0.508078 Eh
Thermal correction to Enthalpy 0.509022 Eh
Thermal correction to Gibbs Free Energy 0.404435 Eh
Sum of electronic and zero-point Energies -2090.706751 Eh
Sum of electronic and thermal Energies -2090.673693 Eh
Sum of electronic and thermal Enthalpies -2090.672749 Eh
Sum of electronic and thermal Free Energies -2090.777337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6406 -0.0734 -0.0861 4.6420

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2178 -196.0781 -209.5332 -15.9807 -1.5152 0.6360

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