GENERAL INFO

Title: 000259071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N2S
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: -1204.29616837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4188 -2.6297 2.6790 4.0131

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5211 -131.6849 -132.4031 16.8051 -7.0421 8.9469

JOB |

Energies

Energy Value Units
SCF Done: -1204.29620898 Eh
Zero-point correction 0.337765 Eh
Thermal correction to Energy 0.356456 Eh
Thermal correction to Enthalpy 0.357400 Eh
Thermal correction to Gibbs Free Energy 0.289521 Eh
Sum of electronic and zero-point Energies -1203.958444 Eh
Sum of electronic and thermal Energies -1203.939753 Eh
Sum of electronic and thermal Enthalpies -1203.938809 Eh
Sum of electronic and thermal Free Energies -1204.006688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5471 -3.0195 2.1437 4.0133

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7441 -133.6941 -128.8904 17.6944 -3.9408 7.1437

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