GENERAL INFO

Title: 000000747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 3 O 9 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2026.46835706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.6225 -4.5773 -1.4551 16.3441

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.8717 -194.2532 -168.0707 24.8067 27.5113 1.0384

JOB |

Energies

Energy Value Units
SCF Done: -2026.46833946 Eh
Zero-point correction 0.281784 Eh
Thermal correction to Energy 0.308836 Eh
Thermal correction to Enthalpy 0.309780 Eh
Thermal correction to Gibbs Free Energy 0.218845 Eh
Sum of electronic and zero-point Energies -2026.186555 Eh
Sum of electronic and thermal Energies -2026.159503 Eh
Sum of electronic and thermal Enthalpies -2026.158559 Eh
Sum of electronic and thermal Free Energies -2026.249495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.1859 2.7515 1.2203 14.5017

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.9731 -190.1578 -168.2368 -15.0944 -26.5429 3.4138

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