GENERAL INFO

Title: 000207321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123637
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: -1203.56802462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5106 -0.3406 0.8521 1.0501

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5928 -106.9795 -125.0308 0.0430 -1.9174 2.1933

JOB |

Energies

Energy Value Units
SCF Done: -1203.56800847 Eh
Zero-point correction 0.342082 Eh
Thermal correction to Energy 0.362868 Eh
Thermal correction to Enthalpy 0.363812 Eh
Thermal correction to Gibbs Free Energy 0.291487 Eh
Sum of electronic and zero-point Energies -1203.225926 Eh
Sum of electronic and thermal Energies -1203.205141 Eh
Sum of electronic and thermal Enthalpies -1203.204197 Eh
Sum of electronic and thermal Free Energies -1203.276522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4897 -0.2713 0.8880 1.0497

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6897 -106.7317 -125.2100 -0.4564 -1.9993 0.2234

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