GENERAL INFO

Title: 000279636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N4O3
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: -909.157656394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6331 0.3264 -2.5560 3.0507

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6103 -116.6958 -109.1520 -2.1635 8.0443 -3.0342

JOB |

Energies

Energy Value Units
SCF Done: -909.157653935 Eh
Zero-point correction 0.256422 Eh
Thermal correction to Energy 0.272837 Eh
Thermal correction to Enthalpy 0.273781 Eh
Thermal correction to Gibbs Free Energy 0.208953 Eh
Sum of electronic and zero-point Energies -908.901232 Eh
Sum of electronic and thermal Energies -908.884817 Eh
Sum of electronic and thermal Enthalpies -908.883873 Eh
Sum of electronic and thermal Free Energies -908.948701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3547 -1.2809 2.4152 3.0511

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4240 -116.9301 -107.2771 -0.8859 6.0400 -3.1189

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