GENERAL INFO

Title: 000276406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N4O10
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: -1590.98947144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2272 -8.0262 -4.1225 10.9633

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2706 -175.9540 -181.8286 12.9714 7.6401 -16.0703

JOB |

Energies

Energy Value Units
SCF Done: -1590.98944745 Eh
Zero-point correction 0.368051 Eh
Thermal correction to Energy 0.398339 Eh
Thermal correction to Enthalpy 0.399283 Eh
Thermal correction to Gibbs Free Energy 0.303603 Eh
Sum of electronic and zero-point Energies -1590.621397 Eh
Sum of electronic and thermal Energies -1590.591108 Eh
Sum of electronic and thermal Enthalpies -1590.590164 Eh
Sum of electronic and thermal Free Energies -1590.685845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0443 8.7691 -2.6026 10.9638

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5280 -180.8070 -177.1181 15.9053 -6.4458 13.3773

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