GENERAL INFO

Title: 000241121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20N2OS
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: -1165.30419666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0724 -1.5680 -0.9633 4.4689

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9021 -128.6161 -117.5233 -11.4510 -1.4723 -7.4775

JOB |

Energies

Energy Value Units
SCF Done: -1165.30418727 Eh
Zero-point correction 0.321638 Eh
Thermal correction to Energy 0.340999 Eh
Thermal correction to Enthalpy 0.341943 Eh
Thermal correction to Gibbs Free Energy 0.272417 Eh
Sum of electronic and zero-point Energies -1164.982549 Eh
Sum of electronic and thermal Energies -1164.963189 Eh
Sum of electronic and thermal Enthalpies -1164.962245 Eh
Sum of electronic and thermal Free Energies -1165.031770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0048 1.7359 0.9599 4.4692

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5666 -126.5340 -118.0797 12.3484 2.1121 -7.7949

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