GENERAL INFO

Title: 000180344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -566.979476662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3722 -3.7190 1.9678 4.8301

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2200 -54.1476 -56.4658 -0.6072 7.1319 3.7438

JOB |

Energies

Energy Value Units
SCF Done: -566.979485706 Eh
Zero-point correction 0.135380 Eh
Thermal correction to Energy 0.146551 Eh
Thermal correction to Enthalpy 0.147495 Eh
Thermal correction to Gibbs Free Energy 0.096989 Eh
Sum of electronic and zero-point Energies -566.844106 Eh
Sum of electronic and thermal Energies -566.832935 Eh
Sum of electronic and thermal Enthalpies -566.831991 Eh
Sum of electronic and thermal Free Energies -566.882497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0678 3.9723 1.8095 4.8301

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1609 -54.6983 -55.4175 -1.6868 -6.3438 -4.6042

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