GENERAL INFO

Title: 000104848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 7 O 9 S 1
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: -1847.60248601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3906 5.1332 -1.4443 8.3232

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1264 -151.7162 -181.7590 34.5490 -2.7639 5.1441

JOB |

Energies

Energy Value Units
SCF Done: -1847.60259463 Eh
Zero-point correction 0.315329 Eh
Thermal correction to Energy 0.342137 Eh
Thermal correction to Enthalpy 0.343081 Eh
Thermal correction to Gibbs Free Energy 0.257873 Eh
Sum of electronic and zero-point Energies -1847.287265 Eh
Sum of electronic and thermal Energies -1847.260458 Eh
Sum of electronic and thermal Enthalpies -1847.259514 Eh
Sum of electronic and thermal Free Energies -1847.344721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4653 5.2098 0.5862 8.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3184 -151.2918 -180.8042 -32.8419 -2.8612 -1.4006

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