GENERAL INFO

Title: 000138177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70395
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: -566.789985499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0106 -0.0028 0.0110

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4379 -54.7014 -61.5009 1.1362 4.2378 -2.7054

JOB |

Energies

Energy Value Units
SCF Done: -566.789993829 Eh
Zero-point correction 0.133820 Eh
Thermal correction to Energy 0.144697 Eh
Thermal correction to Enthalpy 0.145642 Eh
Thermal correction to Gibbs Free Energy 0.093326 Eh
Sum of electronic and zero-point Energies -566.656174 Eh
Sum of electronic and thermal Energies -566.645296 Eh
Sum of electronic and thermal Enthalpies -566.644352 Eh
Sum of electronic and thermal Free Energies -566.696668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0009 0.0109 0.0110

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1157 -62.7701 -53.7542 -5.5993 -0.0555 0.0230

Report data Creative Commons License
This HTML file Creative Commons License