GENERAL INFO

Title: 000276161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15NO4S
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: -1142.69984038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0552 -1.4760 -0.5377 4.3488

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1966 -98.2405 -103.8905 9.7412 7.1284 -2.1572

JOB |

Energies

Energy Value Units
SCF Done: -1142.69972231 Eh
Zero-point correction 0.241537 Eh
Thermal correction to Energy 0.258892 Eh
Thermal correction to Enthalpy 0.259836 Eh
Thermal correction to Gibbs Free Energy 0.195019 Eh
Sum of electronic and zero-point Energies -1142.458185 Eh
Sum of electronic and thermal Energies -1142.440830 Eh
Sum of electronic and thermal Enthalpies -1142.439886 Eh
Sum of electronic and thermal Free Energies -1142.504703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9339 1.7642 0.5716 4.3491

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6782 -100.7102 -101.9684 12.9170 0.8451 0.7540

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