GENERAL INFO

Title: 000211374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16NO4PS
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: -1522.52772489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1341 0.0352 0.0826 0.1614

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5013 -100.1035 -130.9758 -2.3112 2.6252 3.8518

JOB |

Energies

Energy Value Units
SCF Done: -1522.52768538 Eh
Zero-point correction 0.258367 Eh
Thermal correction to Energy 0.279420 Eh
Thermal correction to Enthalpy 0.280365 Eh
Thermal correction to Gibbs Free Energy 0.205074 Eh
Sum of electronic and zero-point Energies -1522.269319 Eh
Sum of electronic and thermal Energies -1522.248265 Eh
Sum of electronic and thermal Enthalpies -1522.247321 Eh
Sum of electronic and thermal Free Energies -1522.322611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1481 -0.0139 -0.0668 0.1631

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9396 -100.9387 -130.5944 4.0373 -4.4573 2.4495

Report data Creative Commons License
This HTML file Creative Commons License