GENERAL INFO

Title: 000090710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 27 N 1 O 6 P 2 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: -2020.58089018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0782 0.9116 0.0084 0.9150

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3671 -145.1853 -145.7816 6.1308 1.9833 -0.5384

JOB |

Energies

Energy Value Units
SCF Done: -2020.58080380 Eh
Zero-point correction 0.385784 Eh
Thermal correction to Energy 0.416680 Eh
Thermal correction to Enthalpy 0.417624 Eh
Thermal correction to Gibbs Free Energy 0.317519 Eh
Sum of electronic and zero-point Energies -2020.195020 Eh
Sum of electronic and thermal Energies -2020.164124 Eh
Sum of electronic and thermal Enthalpies -2020.163180 Eh
Sum of electronic and thermal Free Energies -2020.263285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1062 -0.8832 0.2102 0.9141

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8369 -145.1065 -146.4076 5.6466 -0.2317 0.9141

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