GENERAL INFO

Title: 000089136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 25 N 1 O 5 P 2 S 2
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: -2304.19659322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2249 0.8827 -2.3988 4.1150

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3134 -143.9896 -150.4230 7.9381 13.5554 -0.9806

JOB |

Energies

Energy Value Units
SCF Done: -2304.19656474 Eh
Zero-point correction 0.357738 Eh
Thermal correction to Energy 0.386861 Eh
Thermal correction to Enthalpy 0.387805 Eh
Thermal correction to Gibbs Free Energy 0.294111 Eh
Sum of electronic and zero-point Energies -2303.838826 Eh
Sum of electronic and thermal Energies -2303.809704 Eh
Sum of electronic and thermal Enthalpies -2303.808760 Eh
Sum of electronic and thermal Free Energies -2303.902454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2395 0.0253 -2.5380 4.1154

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4712 -145.1599 -148.6931 11.7614 -8.6770 2.3204

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