GENERAL INFO

Title: 000257089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NOS
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: -916.143168110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7518 -2.2046 3.0832 5.3332

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6048 -82.1758 -81.4737 6.5449 -4.4664 3.6272

JOB |

Energies

Energy Value Units
SCF Done: -916.143140524 Eh
Zero-point correction 0.206803 Eh
Thermal correction to Energy 0.220319 Eh
Thermal correction to Enthalpy 0.221263 Eh
Thermal correction to Gibbs Free Energy 0.166483 Eh
Sum of electronic and zero-point Energies -915.936337 Eh
Sum of electronic and thermal Energies -915.922822 Eh
Sum of electronic and thermal Enthalpies -915.921877 Eh
Sum of electronic and thermal Free Energies -915.976657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9639 2.2641 -2.7572 5.3330

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9806 -82.6179 -80.0531 -6.5718 2.3297 2.9540

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