GENERAL INFO

Title: 000089142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 27 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: -2343.43578909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4025 -0.7486 -0.1616 0.8652

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0979 -156.3148 -150.8581 20.9585 14.1959 3.2663

JOB |

Energies

Energy Value Units
SCF Done: -2343.43570748 Eh
Zero-point correction 0.384471 Eh
Thermal correction to Energy 0.415606 Eh
Thermal correction to Enthalpy 0.416551 Eh
Thermal correction to Gibbs Free Energy 0.316881 Eh
Sum of electronic and zero-point Energies -2343.051237 Eh
Sum of electronic and thermal Energies -2343.020101 Eh
Sum of electronic and thermal Enthalpies -2343.019157 Eh
Sum of electronic and thermal Free Energies -2343.118826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3738 -0.7684 -0.1269 0.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3665 -151.2691 -153.7590 -23.5900 4.7731 -4.6733

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