GENERAL INFO

Title: 000295995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186592
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: -913.761422155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0523 4.0443 -0.1556 6.4735

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1150 -74.3829 -84.6595 8.3462 -0.2971 -0.5386

JOB |

Energies

Energy Value Units
SCF Done: -913.761434620 Eh
Zero-point correction 0.169117 Eh
Thermal correction to Energy 0.179008 Eh
Thermal correction to Enthalpy 0.179952 Eh
Thermal correction to Gibbs Free Energy 0.133589 Eh
Sum of electronic and zero-point Energies -913.592318 Eh
Sum of electronic and thermal Energies -913.582427 Eh
Sum of electronic and thermal Enthalpies -913.581482 Eh
Sum of electronic and thermal Free Energies -913.627846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2971 3.7195 -0.1325 6.4739

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6410 -73.7381 -84.6665 6.1329 -0.2068 -0.4681

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