GENERAL INFO

Title: 000178386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 N 2 O 4 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: -1581.27324560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7581 -3.1938 -6.2418 7.9551

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1508 -127.7509 -133.8948 -8.0112 -8.2600 -17.8741

JOB |

Energies

Energy Value Units
SCF Done: -1581.27319770 Eh
Zero-point correction 0.344802 Eh
Thermal correction to Energy 0.367072 Eh
Thermal correction to Enthalpy 0.368016 Eh
Thermal correction to Gibbs Free Energy 0.290089 Eh
Sum of electronic and zero-point Energies -1580.928395 Eh
Sum of electronic and thermal Energies -1580.906125 Eh
Sum of electronic and thermal Enthalpies -1580.905181 Eh
Sum of electronic and thermal Free Energies -1580.983108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7435 0.1220 -6.3848 7.9550

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8231 -119.3375 -135.2635 -0.3972 14.9289 8.5002

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