GENERAL INFO

Title: 000230573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11NOS
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: -838.826297957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8576 -0.1067 -1.4282 1.6694

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2759 -70.2850 -74.8267 5.6937 -0.6283 1.3097

JOB |

Energies

Energy Value Units
SCF Done: -838.826299701 Eh
Zero-point correction 0.176771 Eh
Thermal correction to Energy 0.187775 Eh
Thermal correction to Enthalpy 0.188719 Eh
Thermal correction to Gibbs Free Energy 0.140097 Eh
Sum of electronic and zero-point Energies -838.649528 Eh
Sum of electronic and thermal Energies -838.638525 Eh
Sum of electronic and thermal Enthalpies -838.637581 Eh
Sum of electronic and thermal Free Energies -838.686203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8684 0.4655 1.3472 1.6690

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9489 -68.6648 -74.9334 -5.3600 2.2561 -0.3850

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