GENERAL INFO

Title: 000061025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 8 N 10 O 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: -702.690612603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2229 -1.9701 2.3760 11.6395

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3753 -69.2629 -79.6584 -18.5081 24.3783 2.0591

JOB |

Energies

Energy Value Units
SCF Done: -702.690632272 Eh
Zero-point correction 0.147579 Eh
Thermal correction to Energy 0.161674 Eh
Thermal correction to Enthalpy 0.162618 Eh
Thermal correction to Gibbs Free Energy 0.104946 Eh
Sum of electronic and zero-point Energies -702.543054 Eh
Sum of electronic and thermal Energies -702.528959 Eh
Sum of electronic and thermal Enthalpies -702.528014 Eh
Sum of electronic and thermal Free Energies -702.585686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3328 2.1761 1.5231 11.6399

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7256 -72.2170 -71.1343 32.6455 -3.1051 -0.2019

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