GENERAL INFO

Title: 000200995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -2035.96857598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4493 2.8414 1.2678 5.4293

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7058 -152.1055 -141.3095 -12.7384 -4.6084 -10.9960

JOB |

Energies

Energy Value Units
SCF Done: -2035.96840739 Eh
Zero-point correction 0.311647 Eh
Thermal correction to Energy 0.337199 Eh
Thermal correction to Enthalpy 0.338143 Eh
Thermal correction to Gibbs Free Energy 0.252149 Eh
Sum of electronic and zero-point Energies -2035.656761 Eh
Sum of electronic and thermal Energies -2035.631208 Eh
Sum of electronic and thermal Enthalpies -2035.630264 Eh
Sum of electronic and thermal Free Energies -2035.716258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3060 -0.7495 3.2189 5.4281

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1058 -134.9928 -161.5433 -4.6387 13.5877 3.1407

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