GENERAL INFO

Title: 000065274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38580
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: -566.921198248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9651 2.3899 0.0929 3.0955

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0118 -52.3214 -62.6533 -4.7710 -2.6703 4.3656

JOB |

Energies

Energy Value Units
SCF Done: -566.921183548 Eh
Zero-point correction 0.133986 Eh
Thermal correction to Energy 0.144414 Eh
Thermal correction to Enthalpy 0.145358 Eh
Thermal correction to Gibbs Free Energy 0.097837 Eh
Sum of electronic and zero-point Energies -566.787197 Eh
Sum of electronic and thermal Energies -566.776769 Eh
Sum of electronic and thermal Enthalpies -566.775825 Eh
Sum of electronic and thermal Free Energies -566.823347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5361 2.6851 0.1186 3.0957

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7082 -54.1133 -63.0200 -5.0598 -2.8255 3.6268

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