GENERAL INFO

Title: 000164524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 N 2 O 1 S 2
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: -1711.88573777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4918 6.0875 -2.0708 6.4488

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0645 -165.5154 -145.6873 1.8834 -6.3346 4.0283

JOB |

Energies

Energy Value Units
SCF Done: -1711.88568450 Eh
Zero-point correction 0.280038 Eh
Thermal correction to Energy 0.300264 Eh
Thermal correction to Enthalpy 0.301209 Eh
Thermal correction to Gibbs Free Energy 0.228936 Eh
Sum of electronic and zero-point Energies -1711.605647 Eh
Sum of electronic and thermal Energies -1711.585420 Eh
Sum of electronic and thermal Enthalpies -1711.584476 Eh
Sum of electronic and thermal Free Energies -1711.656749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5783 4.2915 -1.4899 6.4496

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1710 -155.5212 -143.1060 -9.2121 -4.1219 5.5631

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