GENERAL INFO

Title: 000000746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 3 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: -1801.65592991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3110 2.0967 -2.1830 5.2675

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8046 -143.6331 -136.0257 -14.8376 15.1674 -2.6974

JOB |

Energies

Energy Value Units
SCF Done: -1801.65584143 Eh
Zero-point correction 0.282211 Eh
Thermal correction to Energy 0.307209 Eh
Thermal correction to Enthalpy 0.308153 Eh
Thermal correction to Gibbs Free Energy 0.220516 Eh
Sum of electronic and zero-point Energies -1801.373631 Eh
Sum of electronic and thermal Energies -1801.348632 Eh
Sum of electronic and thermal Enthalpies -1801.347688 Eh
Sum of electronic and thermal Free Energies -1801.435326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3563 -0.1453 2.9578 5.2675

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8340 -142.6892 -137.6916 -0.8623 20.5414 -5.3920

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