GENERAL INFO

Title: 000219979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N2O7S
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: -1539.79811824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6435 -0.9847 -4.7747 4.9175

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8333 -135.1024 -153.2105 -25.0777 -4.6990 5.0897

JOB |

Energies

Energy Value Units
SCF Done: -1539.79810785 Eh
Zero-point correction 0.327506 Eh
Thermal correction to Energy 0.353775 Eh
Thermal correction to Enthalpy 0.354719 Eh
Thermal correction to Gibbs Free Energy 0.268160 Eh
Sum of electronic and zero-point Energies -1539.470602 Eh
Sum of electronic and thermal Energies -1539.444333 Eh
Sum of electronic and thermal Enthalpies -1539.443389 Eh
Sum of electronic and thermal Free Energies -1539.529948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2825 1.1072 -4.6165 4.9176

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6042 -127.2983 -154.5960 -18.8582 7.1578 -2.6900

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