GENERAL INFO

Title: 000286966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N2S
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: -1162.61796486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0061 -2.4959 -0.3643 2.5224

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4392 -103.4740 -129.4663 -0.3874 -0.0572 2.3161

JOB |

Energies

Energy Value Units
SCF Done: -1162.61799562 Eh
Zero-point correction 0.261831 Eh
Thermal correction to Energy 0.278667 Eh
Thermal correction to Enthalpy 0.279611 Eh
Thermal correction to Gibbs Free Energy 0.214988 Eh
Sum of electronic and zero-point Energies -1162.356165 Eh
Sum of electronic and thermal Energies -1162.339329 Eh
Sum of electronic and thermal Enthalpies -1162.338384 Eh
Sum of electronic and thermal Free Energies -1162.403008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1263 2.4804 0.4401 2.5223

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5357 -104.2970 -129.2231 0.3013 -0.7969 3.1106

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