GENERAL INFO

Title: 000143570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 N 2 O 7
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: -790.935384232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 0.7649 -0.0016 0.7649

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2570 -85.7514 -64.9812 0.0032 -2.8208 0.0555

JOB |

Energies

Energy Value Units
SCF Done: -790.935389569 Eh
Zero-point correction 0.122104 Eh
Thermal correction to Energy 0.133925 Eh
Thermal correction to Enthalpy 0.134869 Eh
Thermal correction to Gibbs Free Energy 0.081246 Eh
Sum of electronic and zero-point Energies -790.813286 Eh
Sum of electronic and thermal Energies -790.801464 Eh
Sum of electronic and thermal Enthalpies -790.800520 Eh
Sum of electronic and thermal Free Energies -790.854144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.7650 0.0002 0.7650

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2848 -85.7455 -65.9523 0.0042 -5.4426 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License