GENERAL INFO

Title: 000210219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1051.27422723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1954 -1.8074 -0.7285 2.2861

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.6106 -101.2420 -93.3174 4.0634 0.7579 10.6436

JOB |

Energies

Energy Value Units
SCF Done: -1051.27420223 Eh
Zero-point correction 0.300913 Eh
Thermal correction to Energy 0.319212 Eh
Thermal correction to Enthalpy 0.320156 Eh
Thermal correction to Gibbs Free Energy 0.254629 Eh
Sum of electronic and zero-point Energies -1050.973289 Eh
Sum of electronic and thermal Energies -1050.954990 Eh
Sum of electronic and thermal Enthalpies -1050.954046 Eh
Sum of electronic and thermal Free Energies -1051.019573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6528 2.2138 0.4875 2.3590

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.8547 -85.5737 -108.6736 3.9867 1.0470 -1.9641

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