GENERAL INFO

Title: 000161785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1278.30264271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0098 -9.8821 -0.0093 9.8821

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4263 -152.9834 -123.9491 -0.0478 -0.6390 0.0091

JOB |

Energies

Energy Value Units
SCF Done: -1278.30263757 Eh
Zero-point correction 0.328311 Eh
Thermal correction to Energy 0.350556 Eh
Thermal correction to Enthalpy 0.351500 Eh
Thermal correction to Gibbs Free Energy 0.274035 Eh
Sum of electronic and zero-point Energies -1277.974327 Eh
Sum of electronic and thermal Energies -1277.952082 Eh
Sum of electronic and thermal Enthalpies -1277.951138 Eh
Sum of electronic and thermal Free Energies -1278.028602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 -9.8822 0.0168 9.8822

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4211 -152.2408 -123.9551 0.0041 0.3556 0.0893

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