GENERAL INFO

Title: 000063155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 15 N 3 O 1 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: -1483.40095380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1720 -1.1831 -0.3775 1.7075

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2599 -149.2329 -162.2759 -1.7018 2.0940 -4.1499

JOB |

Energies

Energy Value Units
SCF Done: -1483.40088510 Eh
Zero-point correction 0.313891 Eh
Thermal correction to Energy 0.334762 Eh
Thermal correction to Enthalpy 0.335706 Eh
Thermal correction to Gibbs Free Energy 0.261928 Eh
Sum of electronic and zero-point Energies -1483.086994 Eh
Sum of electronic and thermal Energies -1483.066123 Eh
Sum of electronic and thermal Enthalpies -1483.065179 Eh
Sum of electronic and thermal Free Energies -1483.138957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7818 1.5110 0.1443 1.7074

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9594 -150.3728 -160.4909 -2.8671 -3.6261 -5.1548

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