GENERAL INFO

Title: 000148942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 N 3 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: -1597.81653224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0141 -1.6239 -7.5621 9.7975

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.1626 -153.5172 -167.1867 1.4054 24.0413 3.1185

JOB |

Energies

Energy Value Units
SCF Done: -1597.81659402 Eh
Zero-point correction 0.354177 Eh
Thermal correction to Energy 0.380096 Eh
Thermal correction to Enthalpy 0.381041 Eh
Thermal correction to Gibbs Free Energy 0.296726 Eh
Sum of electronic and zero-point Energies -1597.462417 Eh
Sum of electronic and thermal Energies -1597.436498 Eh
Sum of electronic and thermal Enthalpies -1597.435553 Eh
Sum of electronic and thermal Free Energies -1597.519868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4829 -2.6743 6.8411 9.7970

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.3842 -152.3990 -169.9099 7.2860 20.7404 -2.9192

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