GENERAL INFO

Title: 000100606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 18 N 2 O 6 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: -1632.97833455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 6.8917 -0.1600 6.8936

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5736 -113.7211 -125.1071 0.0056 0.3328 -0.1943

JOB |

Energies

Energy Value Units
SCF Done: -1632.97833410 Eh
Zero-point correction 0.267682 Eh
Thermal correction to Energy 0.291271 Eh
Thermal correction to Enthalpy 0.292215 Eh
Thermal correction to Gibbs Free Energy 0.205686 Eh
Sum of electronic and zero-point Energies -1632.710652 Eh
Sum of electronic and thermal Energies -1632.687063 Eh
Sum of electronic and thermal Enthalpies -1632.686119 Eh
Sum of electronic and thermal Free Energies -1632.772648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 6.8931 -0.0802 6.8936

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5744 -113.6048 -125.1078 0.0037 0.2902 -0.1314

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