GENERAL INFO

Title: 000181740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -717.795679066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6184 1.5187 -1.2034 2.5247

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5758 -83.4868 -78.3035 -1.5532 7.8384 -0.2341

JOB |

Energies

Energy Value Units
SCF Done: -717.795689756 Eh
Zero-point correction 0.204047 Eh
Thermal correction to Energy 0.219146 Eh
Thermal correction to Enthalpy 0.220090 Eh
Thermal correction to Gibbs Free Energy 0.160954 Eh
Sum of electronic and zero-point Energies -717.591642 Eh
Sum of electronic and thermal Energies -717.576544 Eh
Sum of electronic and thermal Enthalpies -717.575599 Eh
Sum of electronic and thermal Free Energies -717.634736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6200 1.5174 -1.2030 2.5247

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1688 -83.3994 -78.8155 -1.4252 8.3041 -0.4084

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