GENERAL INFO

Title: 000114285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 1 O 1 S 1
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: -914.938006046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9600 2.0364 -0.0001 2.2514

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5007 -78.1113 -86.8269 3.3314 0.0015 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -914.938009432 Eh
Zero-point correction 0.185978 Eh
Thermal correction to Energy 0.198806 Eh
Thermal correction to Enthalpy 0.199750 Eh
Thermal correction to Gibbs Free Energy 0.147047 Eh
Sum of electronic and zero-point Energies -914.752031 Eh
Sum of electronic and thermal Energies -914.739204 Eh
Sum of electronic and thermal Enthalpies -914.738260 Eh
Sum of electronic and thermal Free Energies -914.790962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8661 -2.0783 0.0001 2.2516

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5690 -78.5348 -86.8266 -3.8105 -0.0014 -0.0002

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