GENERAL INFO

Title: 000127111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 N 5 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: -1594.03947618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9456 -2.7019 1.5939 9.4797

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.9741 -120.7722 -164.8933 17.6447 -3.8526 6.9343

JOB |

Energies

Energy Value Units
SCF Done: -1594.03946496 Eh
Zero-point correction 0.355870 Eh
Thermal correction to Energy 0.382360 Eh
Thermal correction to Enthalpy 0.383304 Eh
Thermal correction to Gibbs Free Energy 0.297289 Eh
Sum of electronic and zero-point Energies -1593.683595 Eh
Sum of electronic and thermal Energies -1593.657105 Eh
Sum of electronic and thermal Enthalpies -1593.656161 Eh
Sum of electronic and thermal Free Energies -1593.742175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2425 -0.9346 -1.8879 9.4795

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.1624 -117.5821 -166.1477 4.2062 -6.0289 -1.4938

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