GENERAL INFO

Title: 000264351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N4O3
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: -831.919914899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4812 -0.4225 0.7707 2.6323

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8813 -108.9622 -100.0603 -16.3841 1.5890 -3.1725

JOB |

Energies

Energy Value Units
SCF Done: -831.919902815 Eh
Zero-point correction 0.221648 Eh
Thermal correction to Energy 0.237406 Eh
Thermal correction to Enthalpy 0.238350 Eh
Thermal correction to Gibbs Free Energy 0.176963 Eh
Sum of electronic and zero-point Energies -831.698254 Eh
Sum of electronic and thermal Energies -831.682497 Eh
Sum of electronic and thermal Enthalpies -831.681553 Eh
Sum of electronic and thermal Free Energies -831.742940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4977 -0.4218 0.7150 2.6321

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1941 -109.0985 -100.3900 -16.1586 0.5923 -3.2502

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