GENERAL INFO

Title: 000054371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 N 1 O 5 P 1 S 1
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: -1522.84494486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8588 -5.3157 0.9898 6.1163

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2059 -122.6377 -111.3282 -3.6269 -8.2866 10.2706

JOB |

Energies

Energy Value Units
SCF Done: -1522.84491022 Eh
Zero-point correction 0.273940 Eh
Thermal correction to Energy 0.295016 Eh
Thermal correction to Enthalpy 0.295960 Eh
Thermal correction to Gibbs Free Energy 0.221793 Eh
Sum of electronic and zero-point Energies -1522.570970 Eh
Sum of electronic and thermal Energies -1522.549894 Eh
Sum of electronic and thermal Enthalpies -1522.548950 Eh
Sum of electronic and thermal Free Energies -1522.623117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5637 -4.0644 -0.2620 6.1168

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0117 -115.3315 -120.5822 12.1284 -2.5312 -10.1035

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