GENERAL INFO

Title: 000031768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 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: -1203.06626953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5082 0.4060 -0.4445 0.7878

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5926 -113.1830 -133.2019 -1.9235 3.9029 -3.3792

JOB |

Energies

Energy Value Units
SCF Done: -1203.06633691 Eh
Zero-point correction 0.313860 Eh
Thermal correction to Energy 0.331758 Eh
Thermal correction to Enthalpy 0.332702 Eh
Thermal correction to Gibbs Free Energy 0.267972 Eh
Sum of electronic and zero-point Energies -1202.752477 Eh
Sum of electronic and thermal Energies -1202.734579 Eh
Sum of electronic and thermal Enthalpies -1202.733635 Eh
Sum of electronic and thermal Free Energies -1202.798365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5476 -0.3601 -0.4364 0.7874

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1612 -113.5612 -133.2257 -2.4884 -4.0537 2.9417

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