GENERAL INFO

Title: 000119178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 N 6 O 8 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: -1679.06467273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4606 -6.2096 -0.4010 7.6561

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8522 -134.4587 -141.3298 -4.8144 -3.3887 -17.3783

JOB |

Energies

Energy Value Units
SCF Done: -1679.06467900 Eh
Zero-point correction 0.285169 Eh
Thermal correction to Energy 0.311564 Eh
Thermal correction to Enthalpy 0.312508 Eh
Thermal correction to Gibbs Free Energy 0.228065 Eh
Sum of electronic and zero-point Energies -1678.779510 Eh
Sum of electronic and thermal Energies -1678.753115 Eh
Sum of electronic and thermal Enthalpies -1678.752171 Eh
Sum of electronic and thermal Free Energies -1678.836614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4745 6.1882 0.5513 7.6563

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5806 -134.5575 -141.5008 2.6455 3.7068 -18.0171

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