GENERAL INFO

Title: 000039702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 N 1 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: -1527.87728557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0391 -2.9030 -0.5050 3.1244

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5857 -145.0277 -168.3374 11.0426 -5.2775 1.9749

JOB |

Energies

Energy Value Units
SCF Done: -1527.87720588 Eh
Zero-point correction 0.374418 Eh
Thermal correction to Energy 0.399456 Eh
Thermal correction to Enthalpy 0.400401 Eh
Thermal correction to Gibbs Free Energy 0.316770 Eh
Sum of electronic and zero-point Energies -1527.502788 Eh
Sum of electronic and thermal Energies -1527.477749 Eh
Sum of electronic and thermal Enthalpies -1527.476805 Eh
Sum of electronic and thermal Free Energies -1527.560436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7190 3.0009 0.4916 3.1248

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6327 -146.4466 -168.1380 -10.7028 5.8237 1.9047

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