GENERAL INFO

Title: 000236968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N2S
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: -1088.92147122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5344 -0.1440 -0.1603 1.5495

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0775 -116.8972 -109.8952 -1.5635 -5.0068 -1.6851

JOB |

Energies

Energy Value Units
SCF Done: -1088.92142896 Eh
Zero-point correction 0.297056 Eh
Thermal correction to Energy 0.313203 Eh
Thermal correction to Enthalpy 0.314147 Eh
Thermal correction to Gibbs Free Energy 0.250629 Eh
Sum of electronic and zero-point Energies -1088.624373 Eh
Sum of electronic and thermal Energies -1088.608226 Eh
Sum of electronic and thermal Enthalpies -1088.607282 Eh
Sum of electronic and thermal Free Energies -1088.670800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5295 -0.1253 0.2161 1.5498

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9262 -108.3583 -116.9867 -5.8371 -2.5244 1.6612

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