GENERAL INFO

Title: 000205853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16NO4PS
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: -1446.42487983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1632 2.6977 0.7281 3.5337

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0386 -96.9449 -118.1986 -2.3757 -0.4369 -2.1947

JOB |

Energies

Energy Value Units
SCF Done: -1446.42492245 Eh
Zero-point correction 0.245940 Eh
Thermal correction to Energy 0.266491 Eh
Thermal correction to Enthalpy 0.267435 Eh
Thermal correction to Gibbs Free Energy 0.193599 Eh
Sum of electronic and zero-point Energies -1446.178982 Eh
Sum of electronic and thermal Energies -1446.158432 Eh
Sum of electronic and thermal Enthalpies -1446.157488 Eh
Sum of electronic and thermal Free Energies -1446.231323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1060 -2.7805 -0.5677 3.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8049 -97.1507 -117.8040 3.5239 0.9106 -3.9419

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