GENERAL INFO

Title: 000002062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 N 3 O 3 S 2
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: -1917.45538206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1147 -0.6015 0.7361 5.2023

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1461 -163.9346 -170.5911 10.3056 5.0834 -7.9190

JOB |

Energies

Energy Value Units
SCF Done: -1917.45539744 Eh
Zero-point correction 0.301106 Eh
Thermal correction to Energy 0.326816 Eh
Thermal correction to Enthalpy 0.327761 Eh
Thermal correction to Gibbs Free Energy 0.240651 Eh
Sum of electronic and zero-point Energies -1917.154292 Eh
Sum of electronic and thermal Energies -1917.128581 Eh
Sum of electronic and thermal Enthalpies -1917.127637 Eh
Sum of electronic and thermal Free Energies -1917.214746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1875 0.0906 -0.3792 5.2021

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3641 -165.4558 -170.5877 -9.6753 -6.6830 -7.5615

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