GENERAL INFO

Title: 000267812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N6O5
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: -1170.03787356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0782 -2.4532 2.3835 5.3227

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3530 -120.5336 -139.4220 12.9351 2.7741 -5.2130

JOB |

Energies

Energy Value Units
SCF Done: -1170.03783252 Eh
Zero-point correction 0.296791 Eh
Thermal correction to Energy 0.318417 Eh
Thermal correction to Enthalpy 0.319361 Eh
Thermal correction to Gibbs Free Energy 0.245831 Eh
Sum of electronic and zero-point Energies -1169.741042 Eh
Sum of electronic and thermal Energies -1169.719416 Eh
Sum of electronic and thermal Enthalpies -1169.718471 Eh
Sum of electronic and thermal Free Energies -1169.792002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2689 -2.7281 -1.6337 5.3231

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3075 -123.1140 -141.5759 -13.1591 7.5678 -1.1986

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