GENERAL INFO

Title: 000200304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 4 O 3
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: -793.887237014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5227 0.9624 1.6591 4.9126

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1075 -94.4386 -96.8942 10.1564 -6.4080 3.7384

JOB |

Energies

Energy Value Units
SCF Done: -793.887245840 Eh
Zero-point correction 0.216673 Eh
Thermal correction to Energy 0.231926 Eh
Thermal correction to Enthalpy 0.232870 Eh
Thermal correction to Gibbs Free Energy 0.173518 Eh
Sum of electronic and zero-point Energies -793.670573 Eh
Sum of electronic and thermal Energies -793.655320 Eh
Sum of electronic and thermal Enthalpies -793.654375 Eh
Sum of electronic and thermal Free Energies -793.713728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4801 -0.9783 -1.7620 4.9125

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1023 -94.4485 -97.0954 -9.9982 5.9761 3.8930

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