GENERAL INFO

Title: 000066578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -1178.26943635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9676 1.1117 -0.9999 8.1067

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4451 -95.6211 -112.6332 -3.2192 12.4355 -2.0263

JOB |

Energies

Energy Value Units
SCF Done: -1178.26937184 Eh
Zero-point correction 0.202498 Eh
Thermal correction to Energy 0.219437 Eh
Thermal correction to Enthalpy 0.220381 Eh
Thermal correction to Gibbs Free Energy 0.157593 Eh
Sum of electronic and zero-point Energies -1178.066874 Eh
Sum of electronic and thermal Energies -1178.049935 Eh
Sum of electronic and thermal Enthalpies -1178.048991 Eh
Sum of electronic and thermal Free Energies -1178.111779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9272 0.9484 1.4092 8.1071

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9177 -95.0891 -114.3558 4.7863 9.9894 -0.4511

Report data Creative Commons License
This HTML file Creative Commons License