GENERAL INFO

Title: 000234477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16N2S
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: -1239.97466377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7862 0.1176 1.7205 4.1605

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9095 -124.3780 -130.4150 11.2132 0.3637 3.2819

JOB |

Energies

Energy Value Units
SCF Done: -1239.97468971 Eh
Zero-point correction 0.297226 Eh
Thermal correction to Energy 0.315804 Eh
Thermal correction to Enthalpy 0.316748 Eh
Thermal correction to Gibbs Free Energy 0.249640 Eh
Sum of electronic and zero-point Energies -1239.677464 Eh
Sum of electronic and thermal Energies -1239.658886 Eh
Sum of electronic and thermal Enthalpies -1239.657942 Eh
Sum of electronic and thermal Free Energies -1239.725050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7169 0.5939 -1.7702 4.1595

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3774 -127.9143 -130.2471 -7.2678 -1.3459 2.9906

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