GENERAL INFO

Title: 000158613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 1 O 3 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: -1103.30670877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6236 1.4869 1.9830 2.9630

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4620 -85.9379 -112.8821 -0.7026 -7.8857 -1.1297

JOB |

Energies

Energy Value Units
SCF Done: -1103.30670506 Eh
Zero-point correction 0.202604 Eh
Thermal correction to Energy 0.217201 Eh
Thermal correction to Enthalpy 0.218145 Eh
Thermal correction to Gibbs Free Energy 0.159342 Eh
Sum of electronic and zero-point Energies -1103.104101 Eh
Sum of electronic and thermal Energies -1103.089504 Eh
Sum of electronic and thermal Enthalpies -1103.088560 Eh
Sum of electronic and thermal Free Energies -1103.147363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5906 -0.7421 -2.3869 2.9628

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1856 -87.3190 -111.3581 -1.4046 9.3295 6.3124

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