GENERAL INFO

Title: 000178868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 N 2 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: -1658.29803935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7539 0.6693 0.4656 3.8414

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6453 -138.6332 -176.0850 -7.1383 10.7226 -11.7886

JOB |

Energies

Energy Value Units
SCF Done: -1658.29797755 Eh
Zero-point correction 0.393166 Eh
Thermal correction to Energy 0.422215 Eh
Thermal correction to Enthalpy 0.423159 Eh
Thermal correction to Gibbs Free Energy 0.327209 Eh
Sum of electronic and zero-point Energies -1657.904811 Eh
Sum of electronic and thermal Energies -1657.875762 Eh
Sum of electronic and thermal Enthalpies -1657.874818 Eh
Sum of electronic and thermal Free Energies -1657.970769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4707 -1.5742 0.4811 3.8413

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7636 -143.3772 -178.2137 -15.8912 -11.6034 5.0049

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