GENERAL INFO

Title: 000089138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 29 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: -2059.83188185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9414 -0.7172 -3.1202 3.7442

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5165 -150.8312 -161.8403 -4.3804 6.1181 -7.3213

JOB |

Energies

Energy Value Units
SCF Done: -2059.83168681 Eh
Zero-point correction 0.414153 Eh
Thermal correction to Energy 0.444661 Eh
Thermal correction to Enthalpy 0.445605 Eh
Thermal correction to Gibbs Free Energy 0.345885 Eh
Sum of electronic and zero-point Energies -2059.417534 Eh
Sum of electronic and thermal Energies -2059.387026 Eh
Sum of electronic and thermal Enthalpies -2059.386082 Eh
Sum of electronic and thermal Free Energies -2059.485802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1282 -0.1736 3.0753 3.7439

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9895 -149.6039 -162.3365 3.4225 8.2677 6.0103

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