GENERAL INFO

Title: 000074385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 1 O 5 P 1 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: -1957.46159054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7731 -4.2694 -2.5666 8.4078

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9390 -132.6602 -136.4358 18.3817 9.0679 -11.4246

JOB |

Energies

Energy Value Units
SCF Done: -1957.46156557 Eh
Zero-point correction 0.255899 Eh
Thermal correction to Energy 0.279688 Eh
Thermal correction to Enthalpy 0.280632 Eh
Thermal correction to Gibbs Free Energy 0.197966 Eh
Sum of electronic and zero-point Energies -1957.205666 Eh
Sum of electronic and thermal Energies -1957.181878 Eh
Sum of electronic and thermal Enthalpies -1957.180934 Eh
Sum of electronic and thermal Free Energies -1957.263600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9146 4.5280 -1.5449 8.4084

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4083 -137.1645 -131.7299 21.2523 -6.0537 11.3444

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