GENERAL INFO

Title: 000026780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 2 O 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: -1202.31600304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8561 0.9679 -0.1874 2.1017

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3908 -123.4239 -124.4805 5.4670 -0.0297 1.9480

JOB |

Energies

Energy Value Units
SCF Done: -1202.31599288 Eh
Zero-point correction 0.317401 Eh
Thermal correction to Energy 0.337139 Eh
Thermal correction to Enthalpy 0.338083 Eh
Thermal correction to Gibbs Free Energy 0.266988 Eh
Sum of electronic and zero-point Energies -1201.998592 Eh
Sum of electronic and thermal Energies -1201.978854 Eh
Sum of electronic and thermal Enthalpies -1201.977910 Eh
Sum of electronic and thermal Free Energies -1202.049005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8724 0.9526 -0.0508 2.1014

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2416 -124.5770 -123.2836 -4.7928 0.1123 -1.5748

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