GENERAL INFO

Title: 000287257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11NOS
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: -1029.10272833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2045 -0.8299 0.9096 1.2481

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4426 -106.1284 -94.2249 -9.6335 9.8412 1.2845

JOB |

Energies

Energy Value Units
SCF Done: -1029.10271386 Eh
Zero-point correction 0.204641 Eh
Thermal correction to Energy 0.218686 Eh
Thermal correction to Enthalpy 0.219630 Eh
Thermal correction to Gibbs Free Energy 0.160150 Eh
Sum of electronic and zero-point Energies -1028.898073 Eh
Sum of electronic and thermal Energies -1028.884028 Eh
Sum of electronic and thermal Enthalpies -1028.883084 Eh
Sum of electronic and thermal Free Energies -1028.942564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1728 1.1078 0.5483 1.2481

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8113 -96.3886 -104.4139 11.7711 6.8481 -4.2444

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