GENERAL INFO

Title: 000086754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 4 O 4 S 1
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: -1692.75453757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2067 5.7689 -0.3067 6.6074

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7136 -183.8887 -164.9866 -11.6153 21.0644 8.2755

JOB |

Energies

Energy Value Units
SCF Done: -1692.75452442 Eh
Zero-point correction 0.414578 Eh
Thermal correction to Energy 0.444581 Eh
Thermal correction to Enthalpy 0.445525 Eh
Thermal correction to Gibbs Free Energy 0.350950 Eh
Sum of electronic and zero-point Energies -1692.339946 Eh
Sum of electronic and thermal Energies -1692.309944 Eh
Sum of electronic and thermal Enthalpies -1692.308999 Eh
Sum of electronic and thermal Free Energies -1692.403575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1756 -5.7528 -0.7027 6.6086

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2635 -185.2136 -169.0563 -10.1259 -22.1057 -9.7035

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