GENERAL INFO

Title: 000147568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 4 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: -789.300627003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2491 1.2408 1.3162 4.6181

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5772 -85.5989 -90.1898 -3.1332 1.3206 0.5366

JOB |

Energies

Energy Value Units
SCF Done: -789.300637445 Eh
Zero-point correction 0.140805 Eh
Thermal correction to Energy 0.153709 Eh
Thermal correction to Enthalpy 0.154653 Eh
Thermal correction to Gibbs Free Energy 0.100620 Eh
Sum of electronic and zero-point Energies -789.159832 Eh
Sum of electronic and thermal Energies -789.146928 Eh
Sum of electronic and thermal Enthalpies -789.145984 Eh
Sum of electronic and thermal Free Energies -789.200017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2132 1.4256 -1.2423 4.6181

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3142 -85.6970 -90.1869 3.0461 1.4364 -0.3509

Report data Creative Commons License
This HTML file Creative Commons License