GENERAL INFO

Title: 000116609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89824
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: -1103.13077076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1367 1.2234 -1.1573 9.2906

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5895 -94.4601 -108.5122 0.6045 10.6794 0.3207

JOB |

Energies

Energy Value Units
SCF Done: -1103.13074657 Eh
Zero-point correction 0.198773 Eh
Thermal correction to Energy 0.214423 Eh
Thermal correction to Enthalpy 0.215367 Eh
Thermal correction to Gibbs Free Energy 0.155529 Eh
Sum of electronic and zero-point Energies -1102.931974 Eh
Sum of electronic and thermal Energies -1102.916323 Eh
Sum of electronic and thermal Enthalpies -1102.915379 Eh
Sum of electronic and thermal Free Energies -1102.975217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1184 1.0868 1.4108 9.2907

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0138 -94.3926 -109.1626 -0.7777 9.5625 -0.7274

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