GENERAL INFO

Title: 000264035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NOS
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: -876.866592425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4869 3.1089 0.3106 4.6819

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1361 -82.0116 -74.9484 17.3609 -4.2428 3.1329

JOB |

Energies

Energy Value Units
SCF Done: -876.866572014 Eh
Zero-point correction 0.179194 Eh
Thermal correction to Energy 0.191768 Eh
Thermal correction to Enthalpy 0.192713 Eh
Thermal correction to Gibbs Free Energy 0.137544 Eh
Sum of electronic and zero-point Energies -876.687378 Eh
Sum of electronic and thermal Energies -876.674804 Eh
Sum of electronic and thermal Enthalpies -876.673860 Eh
Sum of electronic and thermal Free Energies -876.729028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7019 2.2718 1.7480 4.6820

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0796 -71.5753 -81.5819 -7.7650 -13.4974 -2.2234

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