GENERAL INFO

Title: 000255109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N4O3
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: -755.863400913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8888 0.3082 -0.0340 2.9054

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9220 -85.8628 -88.6964 7.8083 -0.4290 -0.2192

JOB |

Energies

Energy Value Units
SCF Done: -755.863409307 Eh
Zero-point correction 0.210066 Eh
Thermal correction to Energy 0.225671 Eh
Thermal correction to Enthalpy 0.226615 Eh
Thermal correction to Gibbs Free Energy 0.166801 Eh
Sum of electronic and zero-point Energies -755.653343 Eh
Sum of electronic and thermal Energies -755.637739 Eh
Sum of electronic and thermal Enthalpies -755.636794 Eh
Sum of electronic and thermal Free Energies -755.696609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8921 -0.2783 -0.0001 2.9054

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1286 -86.0083 -88.7123 -7.8100 -0.0360 -0.0088

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