GENERAL INFO

Title: 000205850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10NO4PS
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: -1328.65146965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9229 2.0252 0.7674 3.6378

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6302 -78.2849 -99.9549 -1.0926 -0.0200 2.1226

JOB |

Energies

Energy Value Units
SCF Done: -1328.65140609 Eh
Zero-point correction 0.162806 Eh
Thermal correction to Energy 0.177979 Eh
Thermal correction to Enthalpy 0.178924 Eh
Thermal correction to Gibbs Free Energy 0.118853 Eh
Sum of electronic and zero-point Energies -1328.488600 Eh
Sum of electronic and thermal Energies -1328.473427 Eh
Sum of electronic and thermal Enthalpies -1328.472483 Eh
Sum of electronic and thermal Free Energies -1328.532553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6602 -2.4690 -0.2390 3.6373

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5250 -78.8426 -99.6280 2.4593 0.5574 -2.5763

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