GENERAL INFO

Title: 000264162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N4O6
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: -1173.96512265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2941 -3.6563 -2.2063 4.4622

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8550 -141.5372 -139.9276 -9.5088 -7.9887 8.8932

JOB |

Energies

Energy Value Units
SCF Done: -1173.96514322 Eh
Zero-point correction 0.294995 Eh
Thermal correction to Energy 0.317804 Eh
Thermal correction to Enthalpy 0.318748 Eh
Thermal correction to Gibbs Free Energy 0.241245 Eh
Sum of electronic and zero-point Energies -1173.670148 Eh
Sum of electronic and thermal Energies -1173.647340 Eh
Sum of electronic and thermal Enthalpies -1173.646395 Eh
Sum of electronic and thermal Free Energies -1173.723898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8648 -3.3044 -2.3502 4.4632

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2736 -144.9951 -140.5294 -8.2935 -7.8225 6.5637

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