GENERAL INFO

Title: 000233743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10NO5PS
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: -1517.94525719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8819 0.8247 4.9539 8.5194

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0643 -111.6005 -115.0874 9.4330 17.9875 -0.8412

JOB |

Energies

Energy Value Units
SCF Done: -1517.94530876 Eh
Zero-point correction 0.188500 Eh
Thermal correction to Energy 0.204777 Eh
Thermal correction to Enthalpy 0.205721 Eh
Thermal correction to Gibbs Free Energy 0.142523 Eh
Sum of electronic and zero-point Energies -1517.756808 Eh
Sum of electronic and thermal Energies -1517.740531 Eh
Sum of electronic and thermal Enthalpies -1517.739587 Eh
Sum of electronic and thermal Free Energies -1517.802785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5899 -5.3570 0.6883 8.5204

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7932 -110.8433 -111.7113 -16.4532 9.0706 0.2319

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