GENERAL INFO

Title: 000135643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 N 3 O 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: -1522.70651869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9089 -2.1614 -2.6073 6.8106

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5195 -148.6040 -164.0594 1.3595 -17.9046 -7.0068

JOB |

Energies

Energy Value Units
SCF Done: -1522.70661211 Eh
Zero-point correction 0.353100 Eh
Thermal correction to Energy 0.376830 Eh
Thermal correction to Enthalpy 0.377774 Eh
Thermal correction to Gibbs Free Energy 0.298886 Eh
Sum of electronic and zero-point Energies -1522.353512 Eh
Sum of electronic and thermal Energies -1522.329782 Eh
Sum of electronic and thermal Enthalpies -1522.328838 Eh
Sum of electronic and thermal Free Energies -1522.407726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8064 -2.1617 -2.8280 6.8107

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4373 -147.7017 -165.3789 4.3415 -16.8181 -4.4377

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