GENERAL INFO

Title: 000267716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N2O2S
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: -1203.37563864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4988 -5.9221 2.6367 6.5018

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2062 -133.1458 -124.4756 12.0725 -3.0128 7.5372

JOB |

Energies

Energy Value Units
SCF Done: -1203.37560644 Eh
Zero-point correction 0.339694 Eh
Thermal correction to Energy 0.359523 Eh
Thermal correction to Enthalpy 0.360467 Eh
Thermal correction to Gibbs Free Energy 0.287911 Eh
Sum of electronic and zero-point Energies -1203.035912 Eh
Sum of electronic and thermal Energies -1203.016083 Eh
Sum of electronic and thermal Enthalpies -1203.015139 Eh
Sum of electronic and thermal Free Energies -1203.087695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4432 -6.3453 -1.3479 6.5021

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3920 -134.8878 -121.6117 -13.2554 -0.4671 -4.6958

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