GENERAL INFO

Title: 000065779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 3 O 5 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: -1790.97531958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2219 3.8492 -1.4639 5.8978

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6711 -187.8148 -187.9085 -27.7421 8.3083 19.9411

JOB |

Energies

Energy Value Units
SCF Done: -1790.97534556 Eh
Zero-point correction 0.459812 Eh
Thermal correction to Energy 0.490387 Eh
Thermal correction to Enthalpy 0.491331 Eh
Thermal correction to Gibbs Free Energy 0.395131 Eh
Sum of electronic and zero-point Energies -1790.515533 Eh
Sum of electronic and thermal Energies -1790.484959 Eh
Sum of electronic and thermal Enthalpies -1790.484015 Eh
Sum of electronic and thermal Free Energies -1790.580214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2127 -3.2939 -2.4860 5.8972

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0987 -179.0915 -196.3073 -26.2486 -9.6003 -20.4212

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