GENERAL INFO

Title: 000290165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9NOS
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: -875.703935275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2662 0.9911 0.6161 3.4684

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4887 -77.7394 -77.4162 8.0994 -5.2672 6.3317

JOB |

Energies

Energy Value Units
SCF Done: -875.703941351 Eh
Zero-point correction 0.161051 Eh
Thermal correction to Energy 0.171540 Eh
Thermal correction to Enthalpy 0.172484 Eh
Thermal correction to Gibbs Free Energy 0.123098 Eh
Sum of electronic and zero-point Energies -875.542891 Eh
Sum of electronic and thermal Energies -875.532401 Eh
Sum of electronic and thermal Enthalpies -875.531457 Eh
Sum of electronic and thermal Free Energies -875.580843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2340 -0.9289 0.8427 3.4687

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0938 -82.7610 -73.6116 9.4396 2.7294 -5.2400

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