GENERAL INFO

Title: 000278988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N4O3S
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: -1613.83193357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4396 -0.6283 -2.0387 2.5736

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.0223 -158.8800 -166.7282 -21.7059 1.0615 -6.9268

JOB |

Energies

Energy Value Units
SCF Done: -1613.83186419 Eh
Zero-point correction 0.341508 Eh
Thermal correction to Energy 0.367102 Eh
Thermal correction to Enthalpy 0.368046 Eh
Thermal correction to Gibbs Free Energy 0.282050 Eh
Sum of electronic and zero-point Energies -1613.490356 Eh
Sum of electronic and thermal Energies -1613.464762 Eh
Sum of electronic and thermal Enthalpies -1613.463818 Eh
Sum of electronic and thermal Free Energies -1613.549814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2834 0.3824 -2.1979 2.5738

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4182 -182.7734 -166.6961 -30.2835 -10.1231 -0.8687

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