GENERAL INFO

Title: 000080015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 N 4 O 10
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: -1243.37942912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0599 8.2690 2.2774 8.5771

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6856 -120.8262 -136.8467 0.7496 -2.5349 4.9696

JOB |

Energies

Energy Value Units
SCF Done: -1243.37943142 Eh
Zero-point correction 0.224639 Eh
Thermal correction to Energy 0.247337 Eh
Thermal correction to Enthalpy 0.248281 Eh
Thermal correction to Gibbs Free Energy 0.167277 Eh
Sum of electronic and zero-point Energies -1243.154792 Eh
Sum of electronic and thermal Energies -1243.132095 Eh
Sum of electronic and thermal Enthalpies -1243.131151 Eh
Sum of electronic and thermal Free Energies -1243.212155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0775 8.5695 -0.3493 8.5770

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4585 -120.3466 -137.4659 -0.1385 -4.7184 -0.6346

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