GENERAL INFO

Title: 000087257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 N 1 O 4 P 1 S 3
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: -2203.21971142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4202 0.7384 1.8715 3.1472

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7366 -128.9517 -137.7418 -6.1547 -4.6834 1.4341

JOB |

Energies

Energy Value Units
SCF Done: -2203.21980857 Eh
Zero-point correction 0.223909 Eh
Thermal correction to Energy 0.245349 Eh
Thermal correction to Enthalpy 0.246294 Eh
Thermal correction to Gibbs Free Energy 0.169725 Eh
Sum of electronic and zero-point Energies -2202.995900 Eh
Sum of electronic and thermal Energies -2202.974459 Eh
Sum of electronic and thermal Enthalpies -2202.973515 Eh
Sum of electronic and thermal Free Energies -2203.050084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3881 -1.1771 -1.6791 3.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6891 -130.6990 -136.2161 3.6570 5.6231 1.2582

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