GENERAL INFO

Title: 000252113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N4O5
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: -944.232164209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6399 1.2616 0.6260 5.8131

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1359 -108.1108 -106.5830 -2.7093 -1.7864 -3.2276

JOB |

Energies

Energy Value Units
SCF Done: -944.232141674 Eh
Zero-point correction 0.225135 Eh
Thermal correction to Energy 0.242934 Eh
Thermal correction to Enthalpy 0.243878 Eh
Thermal correction to Gibbs Free Energy 0.176533 Eh
Sum of electronic and zero-point Energies -944.007007 Eh
Sum of electronic and thermal Energies -943.989208 Eh
Sum of electronic and thermal Enthalpies -943.988264 Eh
Sum of electronic and thermal Free Energies -944.055608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6514 -1.3582 0.0968 5.8132

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1211 -110.7008 -103.9824 -3.6871 -0.8111 0.3870

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