GENERAL INFO

Title: 000295890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2OS
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: -1277.04009863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4623 -3.0120 0.0164 3.8904

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5818 -138.3235 -124.7812 -9.3699 0.0341 0.1294

JOB |

Energies

Energy Value Units
SCF Done: -1277.04009877 Eh
Zero-point correction 0.293834 Eh
Thermal correction to Energy 0.312430 Eh
Thermal correction to Enthalpy 0.313374 Eh
Thermal correction to Gibbs Free Energy 0.241659 Eh
Sum of electronic and zero-point Energies -1276.746265 Eh
Sum of electronic and thermal Energies -1276.727669 Eh
Sum of electronic and thermal Enthalpies -1276.726725 Eh
Sum of electronic and thermal Free Energies -1276.798440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5322 -2.9536 0.0106 3.8905

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3650 -137.4611 -124.7804 -9.1379 0.0063 0.1008

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