GENERAL INFO

Title: 000124860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 11 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: -1441.98648521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5571 6.7087 0.5052 6.9055

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5817 -169.0376 -155.4936 -5.5153 -1.2529 1.1043

JOB |

Energies

Energy Value Units
SCF Done: -1441.98652012 Eh
Zero-point correction 0.255053 Eh
Thermal correction to Energy 0.274928 Eh
Thermal correction to Enthalpy 0.275872 Eh
Thermal correction to Gibbs Free Energy 0.204869 Eh
Sum of electronic and zero-point Energies -1441.731467 Eh
Sum of electronic and thermal Energies -1441.711592 Eh
Sum of electronic and thermal Enthalpies -1441.710648 Eh
Sum of electronic and thermal Free Energies -1441.781651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2803 -6.7856 -0.0732 6.9058

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5503 -167.3441 -155.7864 -7.0795 0.5947 -2.3578

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