GENERAL INFO

Title: 000226070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O3S
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: -1159.78704850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7137 4.2731 -0.9231 4.6955

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2558 -117.8165 -97.7824 -9.8107 -0.4314 -6.0856

JOB |

Energies

Energy Value Units
SCF Done: -1159.78701223 Eh
Zero-point correction 0.240299 Eh
Thermal correction to Energy 0.257486 Eh
Thermal correction to Enthalpy 0.258430 Eh
Thermal correction to Gibbs Free Energy 0.193475 Eh
Sum of electronic and zero-point Energies -1159.546713 Eh
Sum of electronic and thermal Energies -1159.529526 Eh
Sum of electronic and thermal Enthalpies -1159.528582 Eh
Sum of electronic and thermal Free Energies -1159.593537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5101 -4.3662 0.8395 4.6956

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8140 -113.8122 -105.2756 -7.4878 3.2174 11.9670

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