GENERAL INFO

Title: 000178610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 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: -1502.76904112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0886 1.7307 -3.7139 6.5332

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6282 -127.3431 -116.7064 -15.0829 4.8584 2.1667

JOB |

Energies

Energy Value Units
SCF Done: -1502.76892843 Eh
Zero-point correction 0.287898 Eh
Thermal correction to Energy 0.307069 Eh
Thermal correction to Enthalpy 0.308013 Eh
Thermal correction to Gibbs Free Energy 0.239362 Eh
Sum of electronic and zero-point Energies -1502.481031 Eh
Sum of electronic and thermal Energies -1502.461860 Eh
Sum of electronic and thermal Enthalpies -1502.460915 Eh
Sum of electronic and thermal Free Energies -1502.529566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6681 0.3055 3.2363 6.5341

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3659 -112.4781 -116.8522 11.8200 -1.6762 -1.3832

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