GENERAL INFO

Title: 000014677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9154
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: -1204.27666021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2048 -0.7706 -1.9516 2.4195

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6102 -122.1399 -128.1077 1.2712 5.9850 0.9489

JOB |

Energies

Energy Value Units
SCF Done: -1204.27672465 Eh
Zero-point correction 0.337101 Eh
Thermal correction to Energy 0.355562 Eh
Thermal correction to Enthalpy 0.356506 Eh
Thermal correction to Gibbs Free Energy 0.289103 Eh
Sum of electronic and zero-point Energies -1203.939623 Eh
Sum of electronic and thermal Energies -1203.921163 Eh
Sum of electronic and thermal Enthalpies -1203.920219 Eh
Sum of electronic and thermal Free Energies -1203.987622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1726 -0.9554 -1.8888 2.4198

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8534 -122.0055 -127.7810 1.2753 5.8795 0.7449

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