GENERAL INFO

Title: 000270013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9NOS
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: -913.704926511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6902 3.4557 0.4563 5.8437

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5800 -73.9142 -87.9888 -1.0098 -0.8570 0.6145

JOB |

Energies

Energy Value Units
SCF Done: -913.704904934 Eh
Zero-point correction 0.164390 Eh
Thermal correction to Energy 0.175949 Eh
Thermal correction to Enthalpy 0.176893 Eh
Thermal correction to Gibbs Free Energy 0.124430 Eh
Sum of electronic and zero-point Energies -913.540515 Eh
Sum of electronic and thermal Energies -913.528956 Eh
Sum of electronic and thermal Enthalpies -913.528012 Eh
Sum of electronic and thermal Free Energies -913.580475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9018 3.1808 -0.0268 5.8434

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1672 -73.1972 -87.9374 -0.6340 -0.5285 0.0805

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