GENERAL INFO

Title: 000285680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20N2O7S
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: -1502.02002552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8819 4.9371 0.4795 6.2988

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0115 -143.7832 -144.2324 -9.4746 -13.6602 -7.0539

JOB |

Energies

Energy Value Units
SCF Done: -1502.02000171 Eh
Zero-point correction 0.330123 Eh
Thermal correction to Energy 0.353477 Eh
Thermal correction to Enthalpy 0.354422 Eh
Thermal correction to Gibbs Free Energy 0.275433 Eh
Sum of electronic and zero-point Energies -1501.689878 Eh
Sum of electronic and thermal Energies -1501.666524 Eh
Sum of electronic and thermal Enthalpies -1501.665580 Eh
Sum of electronic and thermal Free Energies -1501.744568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1106 2.8751 2.2993 6.2985

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2374 -141.4119 -137.4706 6.3870 -6.2689 0.4300

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