GENERAL INFO

Title: 000287000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185170
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: -903.174824401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9924 -0.6333 1.8766 2.2153

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3570 -109.3520 -101.0641 -9.0565 -2.5285 -8.4128

JOB |

Energies

Energy Value Units
SCF Done: -903.174834282 Eh
Zero-point correction 0.227402 Eh
Thermal correction to Energy 0.243145 Eh
Thermal correction to Enthalpy 0.244089 Eh
Thermal correction to Gibbs Free Energy 0.183139 Eh
Sum of electronic and zero-point Energies -902.947432 Eh
Sum of electronic and thermal Energies -902.931690 Eh
Sum of electronic and thermal Enthalpies -902.930745 Eh
Sum of electronic and thermal Free Energies -902.991695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0949 -1.2675 -1.4495 2.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2939 -102.2588 -106.2159 8.9886 -6.5781 8.5120

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