GENERAL INFO

Title: 000104996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 7 O 7 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: -1697.36395931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0302 -1.9834 4.7561 9.5414

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6366 -154.0307 -142.7633 -10.0143 3.9822 18.7968

JOB |

Energies

Energy Value Units
SCF Done: -1697.36385422 Eh
Zero-point correction 0.307919 Eh
Thermal correction to Energy 0.332424 Eh
Thermal correction to Enthalpy 0.333368 Eh
Thermal correction to Gibbs Free Energy 0.254667 Eh
Sum of electronic and zero-point Energies -1697.055935 Eh
Sum of electronic and thermal Energies -1697.031431 Eh
Sum of electronic and thermal Enthalpies -1697.030486 Eh
Sum of electronic and thermal Free Energies -1697.109188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9017 -1.2478 -3.2049 9.5430

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5956 -154.4798 -137.8320 10.4273 0.8300 -14.4726

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