GENERAL INFO

Title: 000260876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16N4O2S
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: -1499.63119565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2838 -1.7432 0.9467 2.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6768 -163.4843 -158.5280 -16.8771 7.4047 14.8955

JOB |

Energies

Energy Value Units
SCF Done: -1499.63118180 Eh
Zero-point correction 0.315825 Eh
Thermal correction to Energy 0.338628 Eh
Thermal correction to Enthalpy 0.339573 Eh
Thermal correction to Gibbs Free Energy 0.259091 Eh
Sum of electronic and zero-point Energies -1499.315357 Eh
Sum of electronic and thermal Energies -1499.292553 Eh
Sum of electronic and thermal Enthalpies -1499.291609 Eh
Sum of electronic and thermal Free Energies -1499.372090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2997 1.7560 -0.9172 2.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9772 -163.5960 -158.0759 17.3421 -7.1213 14.7861

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