GENERAL INFO

Title: 000100456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 N 4 O 4
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: -904.474943971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0784 -5.9195 2.4212 6.4858

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7898 -99.4304 -101.7261 -13.4203 -2.2983 -1.8992

JOB |

Energies

Energy Value Units
SCF Done: -904.474938114 Eh
Zero-point correction 0.179426 Eh
Thermal correction to Energy 0.194301 Eh
Thermal correction to Enthalpy 0.195245 Eh
Thermal correction to Gibbs Free Energy 0.133824 Eh
Sum of electronic and zero-point Energies -904.295512 Eh
Sum of electronic and thermal Energies -904.280637 Eh
Sum of electronic and thermal Enthalpies -904.279693 Eh
Sum of electronic and thermal Free Energies -904.341114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7114 5.7663 2.8830 6.4860

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4237 -98.0313 -101.7068 -9.9639 1.2306 1.6454

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