GENERAL INFO

Title: 000082451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 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: -1204.31769610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3143 -0.4368 0.0330 4.3365

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3508 -123.6866 -139.1076 -0.7895 0.4214 -1.9680

JOB |

Energies

Energy Value Units
SCF Done: -1204.31767637 Eh
Zero-point correction 0.334121 Eh
Thermal correction to Energy 0.354582 Eh
Thermal correction to Enthalpy 0.355526 Eh
Thermal correction to Gibbs Free Energy 0.283055 Eh
Sum of electronic and zero-point Energies -1203.983555 Eh
Sum of electronic and thermal Energies -1203.963094 Eh
Sum of electronic and thermal Enthalpies -1203.962150 Eh
Sum of electronic and thermal Free Energies -1204.034621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3070 -0.5000 -0.0931 4.3369

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6590 -124.0904 -138.8556 0.7650 0.1926 2.7651

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