GENERAL INFO

Title: 000138355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 4 N 4 O 8
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: -1202.48750927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 0.0000 0.0006 0.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9317 -108.0798 -127.9234 0.0042 -0.0028 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -1202.48750928 Eh
Zero-point correction 0.147963 Eh
Thermal correction to Energy 0.165801 Eh
Thermal correction to Enthalpy 0.166745 Eh
Thermal correction to Gibbs Free Energy 0.101519 Eh
Sum of electronic and zero-point Energies -1202.339546 Eh
Sum of electronic and thermal Energies -1202.321708 Eh
Sum of electronic and thermal Enthalpies -1202.320764 Eh
Sum of electronic and thermal Free Energies -1202.385990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 0.0000 -0.0006 0.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9317 -108.0800 -127.9233 -0.0004 -0.0002 0.0467

Report data Creative Commons License
This HTML file Creative Commons License