GENERAL INFO

Title: 000243393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15N3OS
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: -1407.24529136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1224 1.5938 -2.9401 4.5754

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0963 -136.2293 -158.8506 -4.0080 0.3467 -3.2715

JOB |

Energies

Energy Value Units
SCF Done: -1407.24529863 Eh
Zero-point correction 0.301110 Eh
Thermal correction to Energy 0.321572 Eh
Thermal correction to Enthalpy 0.322516 Eh
Thermal correction to Gibbs Free Energy 0.249217 Eh
Sum of electronic and zero-point Energies -1406.944189 Eh
Sum of electronic and thermal Energies -1406.923727 Eh
Sum of electronic and thermal Enthalpies -1406.922782 Eh
Sum of electronic and thermal Free Energies -1406.996082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7392 -1.5289 -3.3318 4.5762

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5133 -136.5998 -158.4018 -3.1535 -5.3893 3.5336

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