GENERAL INFO

Title: 000005625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 N 6 O 3 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: -1805.33570154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4284 3.6879 4.7016 10.3317

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.8025 -212.6202 -190.8957 -29.9644 18.7154 12.2163

JOB |

Energies

Energy Value Units
SCF Done: -1805.33570098 Eh
Zero-point correction 0.478176 Eh
Thermal correction to Energy 0.509883 Eh
Thermal correction to Enthalpy 0.510827 Eh
Thermal correction to Gibbs Free Energy 0.411777 Eh
Sum of electronic and zero-point Energies -1804.857525 Eh
Sum of electronic and thermal Energies -1804.825818 Eh
Sum of electronic and thermal Enthalpies -1804.824874 Eh
Sum of electronic and thermal Free Energies -1804.923924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4847 4.4466 -3.8692 10.3312

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.6373 -208.7229 -195.2930 27.1748 21.6458 -14.1620

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