GENERAL INFO

Title: 000178426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 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: -1445.56085660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5611 -0.4491 -3.3338 3.7085

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6796 -144.2034 -147.5989 -12.5534 -4.5653 -3.5326

JOB |

Energies

Energy Value Units
SCF Done: -1445.56080972 Eh
Zero-point correction 0.322856 Eh
Thermal correction to Energy 0.344315 Eh
Thermal correction to Enthalpy 0.345260 Eh
Thermal correction to Gibbs Free Energy 0.269885 Eh
Sum of electronic and zero-point Energies -1445.237953 Eh
Sum of electronic and thermal Energies -1445.216494 Eh
Sum of electronic and thermal Enthalpies -1445.215550 Eh
Sum of electronic and thermal Free Energies -1445.290925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5589 -1.0479 3.1973 3.7082

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7066 -146.7548 -146.3856 12.7771 -1.8405 3.6261

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