GENERAL INFO

Title: 000279676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175221
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: -1067.43922594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5590 1.2736 -1.7483 2.2340

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4938 -114.9784 -95.1849 -1.9597 5.0922 5.5675

JOB |

Energies

Energy Value Units
SCF Done: -1067.43912300 Eh
Zero-point correction 0.235227 Eh
Thermal correction to Energy 0.252662 Eh
Thermal correction to Enthalpy 0.253606 Eh
Thermal correction to Gibbs Free Energy 0.187326 Eh
Sum of electronic and zero-point Energies -1067.203896 Eh
Sum of electronic and thermal Energies -1067.186461 Eh
Sum of electronic and thermal Enthalpies -1067.185517 Eh
Sum of electronic and thermal Free Energies -1067.251797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6050 0.7180 -2.0271 2.2339

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3803 -110.4336 -99.5001 -1.6613 5.5293 9.8375

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