GENERAL INFO

Title: 000299951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N6O3
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: -903.148809604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8661 0.1179 -3.8512 3.9492

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3964 -112.0065 -114.1088 -18.1150 -2.7805 4.5088

JOB |

Energies

Energy Value Units
SCF Done: -903.148732945 Eh
Zero-point correction 0.225815 Eh
Thermal correction to Energy 0.240866 Eh
Thermal correction to Enthalpy 0.241811 Eh
Thermal correction to Gibbs Free Energy 0.183503 Eh
Sum of electronic and zero-point Energies -902.922917 Eh
Sum of electronic and thermal Energies -902.907866 Eh
Sum of electronic and thermal Enthalpies -902.906922 Eh
Sum of electronic and thermal Free Energies -902.965230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6643 -3.2662 2.1190 3.9496

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9235 -117.9271 -114.6575 0.8214 11.1565 -4.3562

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