GENERAL INFO

Title: 000200986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -1996.71415376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1050 2.2919 3.8488 8.3992

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7804 -128.3918 -149.2184 -12.1512 -18.0481 -4.8863

JOB |

Energies

Energy Value Units
SCF Done: -1996.71409691 Eh
Zero-point correction 0.283014 Eh
Thermal correction to Energy 0.306319 Eh
Thermal correction to Enthalpy 0.307263 Eh
Thermal correction to Gibbs Free Energy 0.228614 Eh
Sum of electronic and zero-point Energies -1996.431083 Eh
Sum of electronic and thermal Energies -1996.407778 Eh
Sum of electronic and thermal Enthalpies -1996.406834 Eh
Sum of electronic and thermal Free Energies -1996.485483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2306 -2.3111 3.5967 8.4000

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7117 -128.4819 -148.8072 -13.2790 18.5146 5.9438

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