GENERAL INFO

Title: 000208254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122185
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: -1103.10793330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8332 -0.9974 -2.9417 4.9338

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0667 -111.7925 -102.4488 -5.3207 2.0785 -8.7606

JOB |

Energies

Energy Value Units
SCF Done: -1103.10795187 Eh
Zero-point correction 0.198328 Eh
Thermal correction to Energy 0.213653 Eh
Thermal correction to Enthalpy 0.214597 Eh
Thermal correction to Gibbs Free Energy 0.154969 Eh
Sum of electronic and zero-point Energies -1102.909624 Eh
Sum of electronic and thermal Energies -1102.894299 Eh
Sum of electronic and thermal Enthalpies -1102.893355 Eh
Sum of electronic and thermal Free Energies -1102.952983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8433 -0.8422 -2.9767 4.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4320 -110.9939 -102.2640 -5.3626 2.4192 -8.3630

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