GENERAL INFO

Title: 000295831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14ClN3S
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: -1677.32722579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6925 -2.6613 0.2659 3.1651

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9025 -139.5267 -141.3968 14.8658 -0.6482 0.0307

JOB |

Energies

Energy Value Units
SCF Done: -1677.32725971 Eh
Zero-point correction 0.269784 Eh
Thermal correction to Energy 0.289052 Eh
Thermal correction to Enthalpy 0.289997 Eh
Thermal correction to Gibbs Free Energy 0.218086 Eh
Sum of electronic and zero-point Energies -1677.057476 Eh
Sum of electronic and thermal Energies -1677.038207 Eh
Sum of electronic and thermal Enthalpies -1677.037263 Eh
Sum of electronic and thermal Free Energies -1677.109174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7823 -2.6152 0.0147 3.1649

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7502 -138.1280 -141.4014 15.6872 0.0408 0.1025

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