GENERAL INFO

Title: 000081089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1066.20183874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9953 1.4246 -7.0939 8.2653

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5184 -96.4737 -97.6453 -0.6675 15.6690 -2.3571

JOB |

Energies

Energy Value Units
SCF Done: -1066.20182325 Eh
Zero-point correction 0.214412 Eh
Thermal correction to Energy 0.229385 Eh
Thermal correction to Enthalpy 0.230329 Eh
Thermal correction to Gibbs Free Energy 0.172605 Eh
Sum of electronic and zero-point Energies -1065.987411 Eh
Sum of electronic and thermal Energies -1065.972439 Eh
Sum of electronic and thermal Enthalpies -1065.971494 Eh
Sum of electronic and thermal Free Energies -1066.029218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9181 4.6064 4.7854 8.2648

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3866 -87.7189 -99.4863 6.7844 10.8566 3.9426

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