GENERAL INFO

Title: 000257397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13NO4S
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: -1103.39389371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8021 -2.4728 3.2551 4.9561

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8439 -111.7810 -99.7582 0.1219 -1.2511 -0.0712

JOB |

Energies

Energy Value Units
SCF Done: -1103.39393913 Eh
Zero-point correction 0.216643 Eh
Thermal correction to Energy 0.231270 Eh
Thermal correction to Enthalpy 0.232214 Eh
Thermal correction to Gibbs Free Energy 0.175448 Eh
Sum of electronic and zero-point Energies -1103.177296 Eh
Sum of electronic and thermal Energies -1103.162670 Eh
Sum of electronic and thermal Enthalpies -1103.161725 Eh
Sum of electronic and thermal Free Energies -1103.218491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9952 -2.2149 3.2688 4.9560

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7390 -111.1106 -99.7384 0.3529 -1.1804 -0.2722

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