GENERAL INFO

Title: 000178430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 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: -1406.32585343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7148 -1.1408 -3.8443 4.3612

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7475 -150.6254 -147.8566 3.4822 -5.6001 2.2721

JOB |

Energies

Energy Value Units
SCF Done: -1406.32589552 Eh
Zero-point correction 0.293636 Eh
Thermal correction to Energy 0.314165 Eh
Thermal correction to Enthalpy 0.315109 Eh
Thermal correction to Gibbs Free Energy 0.242596 Eh
Sum of electronic and zero-point Energies -1406.032260 Eh
Sum of electronic and thermal Energies -1406.011731 Eh
Sum of electronic and thermal Enthalpies -1406.010787 Eh
Sum of electronic and thermal Free Energies -1406.083300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7527 1.5103 3.6966 4.3610

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4918 -149.6179 -148.2291 -4.1107 5.9879 2.3917

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