GENERAL INFO

Title: 000178636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104480
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: -1581.29057831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4004 2.0609 -0.1200 2.4945

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9114 -121.3089 -143.5977 -8.0678 8.1003 6.8034

JOB |

Energies

Energy Value Units
SCF Done: -1581.29065603 Eh
Zero-point correction 0.342907 Eh
Thermal correction to Energy 0.366044 Eh
Thermal correction to Enthalpy 0.366988 Eh
Thermal correction to Gibbs Free Energy 0.288445 Eh
Sum of electronic and zero-point Energies -1580.947749 Eh
Sum of electronic and thermal Energies -1580.924612 Eh
Sum of electronic and thermal Enthalpies -1580.923668 Eh
Sum of electronic and thermal Free Energies -1581.002211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7616 -1.7055 0.4627 2.4952

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1390 -117.0927 -144.3657 8.4094 -10.3705 -0.5747

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