GENERAL INFO

Title: 000011705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 1 O 5 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: -1558.39327917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0379 -2.4923 3.0958 8.0826

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3502 -114.2964 -122.5196 7.5983 -2.2458 -5.2721

JOB |

Energies

Energy Value Units
SCF Done: -1558.39323972 Eh
Zero-point correction 0.233984 Eh
Thermal correction to Energy 0.253833 Eh
Thermal correction to Enthalpy 0.254777 Eh
Thermal correction to Gibbs Free Energy 0.181608 Eh
Sum of electronic and zero-point Energies -1558.159255 Eh
Sum of electronic and thermal Energies -1558.139407 Eh
Sum of electronic and thermal Enthalpies -1558.138462 Eh
Sum of electronic and thermal Free Energies -1558.211632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5374 1.7973 2.2977 8.0822

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6848 -109.6696 -124.9322 4.0754 1.3481 1.8003

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