GENERAL INFO

Title: 000063853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 N 5 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: -1479.72594328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5041 -0.9118 -1.8534 2.5551

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0842 -150.3577 -166.4793 0.8885 8.1962 -0.3405

JOB |

Energies

Energy Value Units
SCF Done: -1479.72594259 Eh
Zero-point correction 0.324751 Eh
Thermal correction to Energy 0.347515 Eh
Thermal correction to Enthalpy 0.348459 Eh
Thermal correction to Gibbs Free Energy 0.270420 Eh
Sum of electronic and zero-point Energies -1479.401191 Eh
Sum of electronic and thermal Energies -1479.378428 Eh
Sum of electronic and thermal Enthalpies -1479.377484 Eh
Sum of electronic and thermal Free Energies -1479.455523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5297 0.7914 -1.8872 2.5549

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4669 -150.1468 -166.9459 1.9634 -5.8705 -1.9235

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