GENERAL INFO

Title: 000265934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8N2O4
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: -566.945748532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0000 1.7603 1.7603

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6350 -62.4755 -55.8733 4.3530 0.0009 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -566.945741090 Eh
Zero-point correction 0.134534 Eh
Thermal correction to Energy 0.146357 Eh
Thermal correction to Enthalpy 0.147301 Eh
Thermal correction to Gibbs Free Energy 0.094898 Eh
Sum of electronic and zero-point Energies -566.811207 Eh
Sum of electronic and thermal Energies -566.799384 Eh
Sum of electronic and thermal Enthalpies -566.798440 Eh
Sum of electronic and thermal Free Energies -566.850843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.7603 -0.0010 1.7603

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2862 -56.1065 -62.8237 -0.0018 -3.2440 -0.0032

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