GENERAL INFO

Title: 000097524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 1 O 4 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: -1179.64843269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8899 2.4028 0.9415 2.7298

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9479 -103.3870 -106.8713 -4.6627 -2.3603 -0.3245

JOB |

Energies

Energy Value Units
SCF Done: -1179.64845676 Eh
Zero-point correction 0.224874 Eh
Thermal correction to Energy 0.241469 Eh
Thermal correction to Enthalpy 0.242413 Eh
Thermal correction to Gibbs Free Energy 0.175712 Eh
Sum of electronic and zero-point Energies -1179.423582 Eh
Sum of electronic and thermal Energies -1179.406988 Eh
Sum of electronic and thermal Enthalpies -1179.406044 Eh
Sum of electronic and thermal Free Energies -1179.472745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9300 -0.8959 -2.4044 2.7292

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3536 -104.3727 -105.5989 1.4366 3.8733 2.4532

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