GENERAL INFO

Title: 000289406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15NO3S
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: -1067.46017376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5000 5.5067 0.0335 7.1116

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1760 -109.1028 -94.5646 -11.0669 -0.0841 -0.1681

JOB |

Energies

Energy Value Units
SCF Done: -1067.46016884 Eh
Zero-point correction 0.237264 Eh
Thermal correction to Energy 0.253472 Eh
Thermal correction to Enthalpy 0.254416 Eh
Thermal correction to Gibbs Free Energy 0.192407 Eh
Sum of electronic and zero-point Energies -1067.222905 Eh
Sum of electronic and thermal Energies -1067.206697 Eh
Sum of electronic and thermal Enthalpies -1067.205753 Eh
Sum of electronic and thermal Free Energies -1067.267761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4701 -5.5309 -0.0320 7.1115

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7217 -107.8227 -94.5647 12.7901 0.0798 -0.1677

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