GENERAL INFO

Title: 000271576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N4O3
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: -910.398104357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2394 8.6800 2.0941 9.0147

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9143 -113.8128 -114.9157 3.5201 1.0725 -3.4035

JOB |

Energies

Energy Value Units
SCF Done: -910.398095129 Eh
Zero-point correction 0.277588 Eh
Thermal correction to Energy 0.296273 Eh
Thermal correction to Enthalpy 0.297217 Eh
Thermal correction to Gibbs Free Energy 0.227344 Eh
Sum of electronic and zero-point Energies -910.120507 Eh
Sum of electronic and thermal Energies -910.101822 Eh
Sum of electronic and thermal Enthalpies -910.100878 Eh
Sum of electronic and thermal Free Energies -910.170752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3451 -8.8820 0.7507 9.0146

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7088 -115.0346 -113.3873 3.6773 -2.8524 1.3552

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