GENERAL INFO

Title: 000022795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16462
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: -913.827956250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1691 -0.0240 -5.2033 8.0705

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9510 -78.3242 -86.1900 -0.0213 -10.8378 -0.0632

JOB |

Energies

Energy Value Units
SCF Done: -913.827957358 Eh
Zero-point correction 0.177527 Eh
Thermal correction to Energy 0.190658 Eh
Thermal correction to Enthalpy 0.191602 Eh
Thermal correction to Gibbs Free Energy 0.137274 Eh
Sum of electronic and zero-point Energies -913.650430 Eh
Sum of electronic and thermal Energies -913.637299 Eh
Sum of electronic and thermal Enthalpies -913.636355 Eh
Sum of electronic and thermal Free Energies -913.690683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1424 -0.0136 5.2348 8.0704

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8537 -78.3238 -86.2285 -0.0274 9.3777 -0.0072

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