GENERAL INFO

Title: 000076559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 N 2 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: -602.629439316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8465 -0.0604 0.0003 2.8471

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7656 -64.3554 -62.1397 -19.4254 -0.0003 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -602.629438033 Eh
Zero-point correction 0.096828 Eh
Thermal correction to Energy 0.106325 Eh
Thermal correction to Enthalpy 0.107269 Eh
Thermal correction to Gibbs Free Energy 0.060974 Eh
Sum of electronic and zero-point Energies -602.532610 Eh
Sum of electronic and thermal Energies -602.523113 Eh
Sum of electronic and thermal Enthalpies -602.522169 Eh
Sum of electronic and thermal Free Energies -602.568464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8428 0.1589 0.0003 2.8472

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5524 -65.6969 -62.1398 -19.1387 -0.0001 -0.0010

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