GENERAL INFO

Title: 000195476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118588
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: -566.875630358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4424 -0.1030 -1.2045 2.7251

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4947 -48.2144 -62.1873 5.0041 -0.2999 -0.0770

JOB |

Energies

Energy Value Units
SCF Done: -566.875678785 Eh
Zero-point correction 0.133962 Eh
Thermal correction to Energy 0.144230 Eh
Thermal correction to Enthalpy 0.145174 Eh
Thermal correction to Gibbs Free Energy 0.096909 Eh
Sum of electronic and zero-point Energies -566.741717 Eh
Sum of electronic and thermal Energies -566.731449 Eh
Sum of electronic and thermal Enthalpies -566.730504 Eh
Sum of electronic and thermal Free Energies -566.778770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3801 -0.4322 -1.2550 2.7252

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9964 -48.5927 -61.3000 2.1674 -1.3993 -3.5747

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