GENERAL INFO

Title: 000264647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N4O3
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: -792.569763345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0165 -0.1048 2.2919 7.3820

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8356 -94.8397 -99.7457 -0.1808 -31.5312 -2.0015

JOB |

Energies

Energy Value Units
SCF Done: -792.569755076 Eh
Zero-point correction 0.190645 Eh
Thermal correction to Energy 0.206115 Eh
Thermal correction to Enthalpy 0.207059 Eh
Thermal correction to Gibbs Free Energy 0.145811 Eh
Sum of electronic and zero-point Energies -792.379110 Eh
Sum of electronic and thermal Energies -792.363640 Eh
Sum of electronic and thermal Enthalpies -792.362696 Eh
Sum of electronic and thermal Free Energies -792.423944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3913 -3.6904 0.1513 7.3818

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8114 -86.5212 -94.8210 -31.5061 -2.0919 0.2553

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