GENERAL INFO

Title: 000235924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14N2S
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: -1238.79032306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5102 -1.4189 0.0108 2.0722

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2822 -121.4927 -136.3105 -3.8475 -0.1445 -0.1740

JOB |

Energies

Energy Value Units
SCF Done: -1238.79032223 Eh
Zero-point correction 0.275643 Eh
Thermal correction to Energy 0.292261 Eh
Thermal correction to Enthalpy 0.293205 Eh
Thermal correction to Gibbs Free Energy 0.230089 Eh
Sum of electronic and zero-point Energies -1238.514680 Eh
Sum of electronic and thermal Energies -1238.498061 Eh
Sum of electronic and thermal Enthalpies -1238.497117 Eh
Sum of electronic and thermal Free Energies -1238.560233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4839 -1.4464 -0.0014 2.0722

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1220 -121.6740 -136.3143 -3.8807 -0.0103 -0.0052

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