GENERAL INFO

Title: 000038126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 7 O 1 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: -1629.58452180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7564 -2.5564 1.5826 7.3952

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9523 -196.4686 -162.4049 -35.4024 9.6626 -4.1693

JOB |

Energies

Energy Value Units
SCF Done: -1629.58450035 Eh
Zero-point correction 0.388140 Eh
Thermal correction to Energy 0.414106 Eh
Thermal correction to Enthalpy 0.415050 Eh
Thermal correction to Gibbs Free Energy 0.327277 Eh
Sum of electronic and zero-point Energies -1629.196361 Eh
Sum of electronic and thermal Energies -1629.170394 Eh
Sum of electronic and thermal Enthalpies -1629.169450 Eh
Sum of electronic and thermal Free Energies -1629.257223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1432 -4.0108 -0.9339 7.3958

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.4835 -173.6035 -169.2022 -38.9916 -6.5059 -6.8886

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