GENERAL INFO

Title: 000149242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 N 3 O 2 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: -1483.44935403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8567 -0.6113 3.2039 3.3723

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4330 -141.4653 -152.8856 17.1538 -17.6937 12.2716

JOB |

Energies

Energy Value Units
SCF Done: -1483.44934067 Eh
Zero-point correction 0.323877 Eh
Thermal correction to Energy 0.346996 Eh
Thermal correction to Enthalpy 0.347940 Eh
Thermal correction to Gibbs Free Energy 0.268106 Eh
Sum of electronic and zero-point Energies -1483.125463 Eh
Sum of electronic and thermal Energies -1483.102345 Eh
Sum of electronic and thermal Enthalpies -1483.101401 Eh
Sum of electronic and thermal Free Energies -1483.181234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9717 1.4827 2.8684 3.3720

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7779 -148.2869 -144.5915 20.7637 9.8099 -12.3179

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