GENERAL INFO

Title: 000083834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 1 O 2 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: -913.952499691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0733 -2.1357 1.1455 3.9139

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7752 -88.2812 -78.6389 -6.0480 0.7718 -4.3362

JOB |

Energies

Energy Value Units
SCF Done: -913.952524853 Eh
Zero-point correction 0.175668 Eh
Thermal correction to Energy 0.188923 Eh
Thermal correction to Enthalpy 0.189867 Eh
Thermal correction to Gibbs Free Energy 0.135137 Eh
Sum of electronic and zero-point Energies -913.776856 Eh
Sum of electronic and thermal Energies -913.763602 Eh
Sum of electronic and thermal Enthalpies -913.762658 Eh
Sum of electronic and thermal Free Energies -913.817388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6417 2.5401 1.3742 3.9139

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4110 -87.8384 -77.6688 -7.7922 -1.2301 3.0261

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