GENERAL INFO

Title: 000003537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 4 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: -1313.71660589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1355 1.0023 0.7981 2.4904

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6675 -134.1174 -139.7216 -4.5129 -6.7263 1.0165

JOB |

Energies

Energy Value Units
SCF Done: -1313.71662907 Eh
Zero-point correction 0.345049 Eh
Thermal correction to Energy 0.366760 Eh
Thermal correction to Enthalpy 0.367704 Eh
Thermal correction to Gibbs Free Energy 0.292932 Eh
Sum of electronic and zero-point Energies -1313.371580 Eh
Sum of electronic and thermal Energies -1313.349869 Eh
Sum of electronic and thermal Enthalpies -1313.348925 Eh
Sum of electronic and thermal Free Energies -1313.423697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1612 1.2020 -0.2942 2.4904

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5695 -136.0583 -137.2419 -8.1478 -0.5410 -2.9723

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