GENERAL INFO

Title: 000127926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66351
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: -1278.34057081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2060 7.3441 5.4790 9.4246

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6825 -138.6454 -133.3262 18.6780 13.3562 -9.6197

JOB |

Energies

Energy Value Units
SCF Done: -1278.34054928 Eh
Zero-point correction 0.328595 Eh
Thermal correction to Energy 0.350954 Eh
Thermal correction to Enthalpy 0.351899 Eh
Thermal correction to Gibbs Free Energy 0.275654 Eh
Sum of electronic and zero-point Energies -1278.011954 Eh
Sum of electronic and thermal Energies -1277.989595 Eh
Sum of electronic and thermal Enthalpies -1277.988651 Eh
Sum of electronic and thermal Free Energies -1278.064895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3165 8.6194 3.0271 9.4246

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5013 -141.9265 -128.3022 23.3435 5.5819 -6.2516

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