GENERAL INFO

Title: 000015055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 28 N 2 O 10 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: -2129.79728063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3760 7.1740 9.1344 11.6209

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3570 -179.2698 -174.7007 7.7557 -6.3494 -6.5604

JOB |

Energies

Energy Value Units
SCF Done: -2129.79725821 Eh
Zero-point correction 0.423752 Eh
Thermal correction to Energy 0.455963 Eh
Thermal correction to Enthalpy 0.456907 Eh
Thermal correction to Gibbs Free Energy 0.352856 Eh
Sum of electronic and zero-point Energies -2129.373506 Eh
Sum of electronic and thermal Energies -2129.341295 Eh
Sum of electronic and thermal Enthalpies -2129.340351 Eh
Sum of electronic and thermal Free Energies -2129.444402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8296 2.2347 11.3736 11.6207

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8794 -172.3743 -177.3422 10.0582 -3.6914 -4.8999

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