GENERAL INFO

Title: 000216032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N2OS
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: -1127.11730560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7909 0.7708 1.1788 3.1262

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7158 -105.8093 -112.9650 1.8501 -3.6781 1.1631

JOB |

Energies

Energy Value Units
SCF Done: -1127.11727723 Eh
Zero-point correction 0.314227 Eh
Thermal correction to Energy 0.332772 Eh
Thermal correction to Enthalpy 0.333716 Eh
Thermal correction to Gibbs Free Energy 0.267577 Eh
Sum of electronic and zero-point Energies -1126.803050 Eh
Sum of electronic and thermal Energies -1126.784505 Eh
Sum of electronic and thermal Enthalpies -1126.783561 Eh
Sum of electronic and thermal Free Energies -1126.849700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6354 -1.1016 -1.2711 3.1265

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8538 -105.7845 -112.7573 -0.8926 3.5974 1.0512

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