GENERAL INFO

Title: 000021658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1052.07192830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2323 -2.0032 3.0853 3.8795

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3910 -94.1281 -115.0910 -6.2630 4.9440 -1.4812

JOB |

Energies

Energy Value Units
SCF Done: -1052.07187896 Eh
Zero-point correction 0.309922 Eh
Thermal correction to Energy 0.328696 Eh
Thermal correction to Enthalpy 0.329640 Eh
Thermal correction to Gibbs Free Energy 0.260956 Eh
Sum of electronic and zero-point Energies -1051.761957 Eh
Sum of electronic and thermal Energies -1051.743183 Eh
Sum of electronic and thermal Enthalpies -1051.742239 Eh
Sum of electronic and thermal Free Energies -1051.810923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4836 1.6984 -3.1569 3.8797

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5166 -91.8354 -114.7170 2.6722 -4.3706 -3.7922

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