GENERAL INFO

Title: 000232987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NOS
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: -914.897443004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2972 0.5145 -1.0667 5.4279

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4002 -85.3617 -86.8950 14.6288 -3.8479 1.9768

JOB |

Energies

Energy Value Units
SCF Done: -914.897445139 Eh
Zero-point correction 0.183986 Eh
Thermal correction to Energy 0.197686 Eh
Thermal correction to Enthalpy 0.198630 Eh
Thermal correction to Gibbs Free Energy 0.142520 Eh
Sum of electronic and zero-point Energies -914.713459 Eh
Sum of electronic and thermal Energies -914.699759 Eh
Sum of electronic and thermal Enthalpies -914.698815 Eh
Sum of electronic and thermal Free Energies -914.754925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9254 0.0809 -2.2794 5.4279

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9133 -83.6304 -91.4191 12.1573 -7.6463 3.8668

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