GENERAL INFO

Title: 000127902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 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: -1446.70025218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8476 -0.2774 0.5334 2.9104

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2019 -145.1752 -153.3769 2.8041 -4.9511 0.3868

JOB |

Energies

Energy Value Units
SCF Done: -1446.70029732 Eh
Zero-point correction 0.345759 Eh
Thermal correction to Energy 0.366123 Eh
Thermal correction to Enthalpy 0.367068 Eh
Thermal correction to Gibbs Free Energy 0.293494 Eh
Sum of electronic and zero-point Energies -1446.354538 Eh
Sum of electronic and thermal Energies -1446.334174 Eh
Sum of electronic and thermal Enthalpies -1446.333230 Eh
Sum of electronic and thermal Free Energies -1446.406804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8422 0.2302 0.5820 2.9103

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8044 -145.1192 -153.5058 2.2287 5.1206 0.2346

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