GENERAL INFO

Title: 000095526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -1104.50091718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3846 -0.0230 4.6755 4.8762

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0775 -102.0641 -101.3529 -1.6028 -13.5117 4.0787

JOB |

Energies

Energy Value Units
SCF Done: -1104.50090912 Eh
Zero-point correction 0.221981 Eh
Thermal correction to Energy 0.238053 Eh
Thermal correction to Enthalpy 0.238997 Eh
Thermal correction to Gibbs Free Energy 0.174170 Eh
Sum of electronic and zero-point Energies -1104.278928 Eh
Sum of electronic and thermal Energies -1104.262856 Eh
Sum of electronic and thermal Enthalpies -1104.261912 Eh
Sum of electronic and thermal Free Energies -1104.326739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4172 -0.0707 -4.6652 4.8762

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1000 -101.9853 -101.7359 1.7452 13.4824 3.5246

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