GENERAL INFO

Title: 000059257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37833
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: -1483.35924707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7226 -1.7314 -1.3507 2.7910

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5870 -130.7914 -162.1162 -1.0930 10.3122 -13.7644

JOB |

Energies

Energy Value Units
SCF Done: -1483.35925445 Eh
Zero-point correction 0.311903 Eh
Thermal correction to Energy 0.333386 Eh
Thermal correction to Enthalpy 0.334331 Eh
Thermal correction to Gibbs Free Energy 0.259378 Eh
Sum of electronic and zero-point Energies -1483.047352 Eh
Sum of electronic and thermal Energies -1483.025868 Eh
Sum of electronic and thermal Enthalpies -1483.024924 Eh
Sum of electronic and thermal Free Energies -1483.099876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9534 2.0411 -1.6474 2.7909

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7958 -133.5306 -166.0217 -10.2680 -12.1353 2.9377

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