GENERAL INFO

Title: 000021730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -1091.31229359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1279 -2.6767 1.2901 2.9741

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7870 -101.9959 -121.0055 -8.0943 6.3878 4.0944

JOB |

Energies

Energy Value Units
SCF Done: -1091.31227916 Eh
Zero-point correction 0.337875 Eh
Thermal correction to Energy 0.357645 Eh
Thermal correction to Enthalpy 0.358589 Eh
Thermal correction to Gibbs Free Energy 0.288671 Eh
Sum of electronic and zero-point Energies -1090.974404 Eh
Sum of electronic and thermal Energies -1090.954634 Eh
Sum of electronic and thermal Enthalpies -1090.953690 Eh
Sum of electronic and thermal Free Energies -1091.023608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3296 2.7892 0.9766 2.9736

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2506 -99.1817 -119.9405 -6.3851 -6.3148 -5.0164

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