GENERAL INFO

Title: 000250729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N5O3
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: -847.870453607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8963 5.8391 0.1933 6.5208

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4333 -106.3808 -96.1240 12.4444 2.5875 -1.2278

JOB |

Energies

Energy Value Units
SCF Done: -847.870479765 Eh
Zero-point correction 0.206883 Eh
Thermal correction to Energy 0.222762 Eh
Thermal correction to Enthalpy 0.223706 Eh
Thermal correction to Gibbs Free Energy 0.163298 Eh
Sum of electronic and zero-point Energies -847.663597 Eh
Sum of electronic and thermal Energies -847.647718 Eh
Sum of electronic and thermal Enthalpies -847.646774 Eh
Sum of electronic and thermal Free Energies -847.707181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2757 6.1039 -0.3004 6.5213

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0028 -109.8331 -96.1763 -13.7841 2.6760 1.5743

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