GENERAL INFO

Title: 000281017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16N4O4S
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: -1649.68633629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4884 -5.6494 2.3892 8.9288

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8821 -168.2076 -187.4286 -7.1511 27.7957 -5.9356

JOB |

Energies

Energy Value Units
SCF Done: -1649.68632154 Eh
Zero-point correction 0.316122 Eh
Thermal correction to Energy 0.342422 Eh
Thermal correction to Enthalpy 0.343366 Eh
Thermal correction to Gibbs Free Energy 0.254966 Eh
Sum of electronic and zero-point Energies -1649.370200 Eh
Sum of electronic and thermal Energies -1649.343900 Eh
Sum of electronic and thermal Enthalpies -1649.342955 Eh
Sum of electronic and thermal Free Energies -1649.431356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7696 -4.1238 4.1100 8.9289

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4428 -177.3614 -177.4605 30.2602 2.8749 -10.2591

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