GENERAL INFO

Title: 000090614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 N 4 O 2
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: -446.214316262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6965 1.7815 0.0005 3.2318

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7029 -46.2634 -43.8199 -3.2545 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -446.214314767 Eh
Zero-point correction 0.059090 Eh
Thermal correction to Energy 0.065155 Eh
Thermal correction to Enthalpy 0.066099 Eh
Thermal correction to Gibbs Free Energy 0.028259 Eh
Sum of electronic and zero-point Energies -446.155225 Eh
Sum of electronic and thermal Energies -446.149160 Eh
Sum of electronic and thermal Enthalpies -446.148216 Eh
Sum of electronic and thermal Free Energies -446.186056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6481 1.8526 0.0005 3.2318

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2855 -46.5466 -43.8199 -3.3863 0.0000 0.0000

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