GENERAL INFO

Title: 000279439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NOS
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: -1067.15269627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7777 0.3893 -0.0281 5.7908

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1667 -95.3905 -109.3850 -6.6655 -0.0445 0.1557

JOB |

Energies

Energy Value Units
SCF Done: -1067.15269661 Eh
Zero-point correction 0.209180 Eh
Thermal correction to Energy 0.223840 Eh
Thermal correction to Enthalpy 0.224784 Eh
Thermal correction to Gibbs Free Energy 0.167610 Eh
Sum of electronic and zero-point Energies -1066.943517 Eh
Sum of electronic and thermal Energies -1066.928857 Eh
Sum of electronic and thermal Enthalpies -1066.927913 Eh
Sum of electronic and thermal Free Energies -1066.985087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7755 0.4211 0.0003 5.7908

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6359 -95.3508 -109.3865 5.9687 0.0035 -0.0010

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