GENERAL INFO

Title: 000296777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11NOS
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: -1105.17182110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6597 6.8525 -1.3242 7.1739

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6392 -128.5705 -107.3566 -8.2773 -1.9321 -4.9649

JOB |

Energies

Energy Value Units
SCF Done: -1105.17185356 Eh
Zero-point correction 0.214244 Eh
Thermal correction to Energy 0.230378 Eh
Thermal correction to Enthalpy 0.231323 Eh
Thermal correction to Gibbs Free Energy 0.166915 Eh
Sum of electronic and zero-point Energies -1104.957609 Eh
Sum of electronic and thermal Energies -1104.941475 Eh
Sum of electronic and thermal Enthalpies -1104.940531 Eh
Sum of electronic and thermal Free Energies -1105.004939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0725 -7.0304 -1.4266 7.1740

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6864 -128.4224 -107.1905 -1.5945 0.8621 5.1122

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