GENERAL INFO

Title: 000152610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 N 4 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: -1613.85235106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8937 0.3279 8.2567 8.3114

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.6524 -160.4054 -164.5207 -16.7770 40.3829 -6.4299

JOB |

Energies

Energy Value Units
SCF Done: -1613.85227086 Eh
Zero-point correction 0.342721 Eh
Thermal correction to Energy 0.368683 Eh
Thermal correction to Enthalpy 0.369628 Eh
Thermal correction to Gibbs Free Energy 0.283392 Eh
Sum of electronic and zero-point Energies -1613.509550 Eh
Sum of electronic and thermal Energies -1613.483587 Eh
Sum of electronic and thermal Enthalpies -1613.482643 Eh
Sum of electronic and thermal Free Energies -1613.568879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6713 -4.5715 6.9097 8.3123

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.9768 -146.5413 -173.3242 -23.9412 23.5658 -1.9673

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