GENERAL INFO

Title: 000242766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N2O2S
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: -1350.97596310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5694 1.2789 3.1963 5.7212

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1344 -128.0458 -141.3203 6.1156 -1.1919 -2.4203

JOB |

Energies

Energy Value Units
SCF Done: -1350.97589036 Eh
Zero-point correction 0.275615 Eh
Thermal correction to Energy 0.295492 Eh
Thermal correction to Enthalpy 0.296436 Eh
Thermal correction to Gibbs Free Energy 0.223597 Eh
Sum of electronic and zero-point Energies -1350.700275 Eh
Sum of electronic and thermal Energies -1350.680398 Eh
Sum of electronic and thermal Enthalpies -1350.679454 Eh
Sum of electronic and thermal Free Energies -1350.752293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3810 -1.5162 -3.3519 5.7208

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3197 -129.2036 -141.6573 -6.3332 1.8633 -2.7618

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