GENERAL INFO

Title: 000038122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 N 5 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: -1747.79071637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3252 -3.3328 1.9029 5.0779

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2399 -193.7536 -178.7861 19.5915 6.6456 9.9164

JOB |

Energies

Energy Value Units
SCF Done: -1747.79056169 Eh
Zero-point correction 0.417331 Eh
Thermal correction to Energy 0.446164 Eh
Thermal correction to Enthalpy 0.447108 Eh
Thermal correction to Gibbs Free Energy 0.352519 Eh
Sum of electronic and zero-point Energies -1747.373231 Eh
Sum of electronic and thermal Energies -1747.344398 Eh
Sum of electronic and thermal Enthalpies -1747.343454 Eh
Sum of electronic and thermal Free Energies -1747.438043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9900 -2.7658 -1.4899 5.0784

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3692 -193.0538 -183.0841 -3.5377 15.5147 -14.2883

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