GENERAL INFO

Title: 000210819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22N2S
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: -1091.28887195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0093 -0.7290 1.3782 1.5591

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4660 -109.0765 -116.7330 4.9038 2.6998 -2.0972

JOB |

Energies

Energy Value Units
SCF Done: -1091.28879228 Eh
Zero-point correction 0.342648 Eh
Thermal correction to Energy 0.359543 Eh
Thermal correction to Enthalpy 0.360487 Eh
Thermal correction to Gibbs Free Energy 0.298004 Eh
Sum of electronic and zero-point Energies -1090.946144 Eh
Sum of electronic and thermal Energies -1090.929250 Eh
Sum of electronic and thermal Enthalpies -1090.928305 Eh
Sum of electronic and thermal Free Energies -1090.990788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0133 0.5887 1.4440 1.5595

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6391 -109.5294 -115.9582 5.0972 -2.3320 2.6629

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