GENERAL INFO

Title: 000269684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N3O5
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: -849.459345486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9815 -3.4816 0.3689 8.7156

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3185 -95.6448 -87.5124 18.2306 -6.1274 0.5296

JOB |

Energies

Energy Value Units
SCF Done: -849.459353103 Eh
Zero-point correction 0.178739 Eh
Thermal correction to Energy 0.193241 Eh
Thermal correction to Enthalpy 0.194185 Eh
Thermal correction to Gibbs Free Energy 0.134839 Eh
Sum of electronic and zero-point Energies -849.280614 Eh
Sum of electronic and thermal Energies -849.266112 Eh
Sum of electronic and thermal Enthalpies -849.265168 Eh
Sum of electronic and thermal Free Energies -849.324514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2359 -2.8474 0.1105 8.7150

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4952 -98.3345 -87.5036 -21.3929 -1.4805 1.3092

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