GENERAL INFO

Title: 000160751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 8 O 4
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: -1125.72225869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8526 -1.7118 -1.2340 2.2759

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5655 -141.4354 -133.9830 -19.9480 -2.4021 -8.3942

JOB |

Energies

Energy Value Units
SCF Done: -1125.72224041 Eh
Zero-point correction 0.245886 Eh
Thermal correction to Energy 0.265319 Eh
Thermal correction to Enthalpy 0.266263 Eh
Thermal correction to Gibbs Free Energy 0.197960 Eh
Sum of electronic and zero-point Energies -1125.476354 Eh
Sum of electronic and thermal Energies -1125.456921 Eh
Sum of electronic and thermal Enthalpies -1125.455977 Eh
Sum of electronic and thermal Free Energies -1125.524281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1369 1.5226 1.2528 2.2761

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7116 -146.0642 -134.3693 10.9402 0.4395 -9.0653

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