GENERAL INFO

Title: 000093235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 N 4 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1349.68864769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2943 -2.9820 -0.5448 3.8017

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7916 -95.4855 -143.8966 14.4463 -8.4432 0.1981

JOB |

Energies

Energy Value Units
SCF Done: -1349.68864504 Eh
Zero-point correction 0.318474 Eh
Thermal correction to Energy 0.339307 Eh
Thermal correction to Enthalpy 0.340251 Eh
Thermal correction to Gibbs Free Energy 0.267467 Eh
Sum of electronic and zero-point Energies -1349.370171 Eh
Sum of electronic and thermal Energies -1349.349338 Eh
Sum of electronic and thermal Enthalpies -1349.348394 Eh
Sum of electronic and thermal Free Energies -1349.421178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2616 2.9667 -1.1109 3.4098

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3646 -96.8675 -144.5282 11.3241 1.0201 -1.9341

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