GENERAL INFO

Title: 000022999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 5 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: -1215.56603575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2629 -3.4445 -0.0086 3.4545

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3655 -122.7115 -122.2494 -3.5463 -0.0398 0.0264

JOB |

Energies

Energy Value Units
SCF Done: -1215.56603719 Eh
Zero-point correction 0.314022 Eh
Thermal correction to Energy 0.333823 Eh
Thermal correction to Enthalpy 0.334767 Eh
Thermal correction to Gibbs Free Energy 0.260902 Eh
Sum of electronic and zero-point Energies -1215.252015 Eh
Sum of electronic and thermal Energies -1215.232214 Eh
Sum of electronic and thermal Enthalpies -1215.231270 Eh
Sum of electronic and thermal Free Energies -1215.305135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2541 3.4451 0.0073 3.4545

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3572 -122.4731 -122.2494 3.8050 0.0412 0.0257

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