GENERAL INFO

Title: 000005342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20 N 2 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: -1619.92564756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7210 3.7284 -4.9322 7.2162

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6839 -174.4020 -171.0191 6.8948 -16.5150 3.0749

JOB |

Energies

Energy Value Units
SCF Done: -1619.92563220 Eh
Zero-point correction 0.373956 Eh
Thermal correction to Energy 0.399907 Eh
Thermal correction to Enthalpy 0.400851 Eh
Thermal correction to Gibbs Free Energy 0.313209 Eh
Sum of electronic and zero-point Energies -1619.551676 Eh
Sum of electronic and thermal Energies -1619.525725 Eh
Sum of electronic and thermal Enthalpies -1619.524781 Eh
Sum of electronic and thermal Free Energies -1619.612423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9547 4.0624 4.4648 7.2164

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0481 -173.1306 -170.5779 -7.6731 -14.8515 -1.1975

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