GENERAL INFO

Title: 000182207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 N 2 O 7 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: -1863.00107958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2247 -4.1757 3.3380 5.4844

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1592 -140.3546 -155.2949 -11.3429 2.3243 9.2019

JOB |

Energies

Energy Value Units
SCF Done: -1863.00100002 Eh
Zero-point correction 0.343309 Eh
Thermal correction to Energy 0.369066 Eh
Thermal correction to Enthalpy 0.370010 Eh
Thermal correction to Gibbs Free Energy 0.286726 Eh
Sum of electronic and zero-point Energies -1862.657691 Eh
Sum of electronic and thermal Energies -1862.631934 Eh
Sum of electronic and thermal Enthalpies -1862.630990 Eh
Sum of electronic and thermal Free Energies -1862.714274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8489 4.0032 3.2611 5.4844

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5309 -148.7232 -152.8515 -15.6747 2.4039 -6.9587

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