GENERAL INFO

Title: 000207592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 3 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: -735.133817146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3208 2.2065 -0.7056 2.6666

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3032 -77.7406 -82.1715 2.0771 -3.3207 -0.0866

JOB |

Energies

Energy Value Units
SCF Done: -735.133807618 Eh
Zero-point correction 0.144863 Eh
Thermal correction to Energy 0.157946 Eh
Thermal correction to Enthalpy 0.158890 Eh
Thermal correction to Gibbs Free Energy 0.104398 Eh
Sum of electronic and zero-point Energies -734.988945 Eh
Sum of electronic and thermal Energies -734.975862 Eh
Sum of electronic and thermal Enthalpies -734.974917 Eh
Sum of electronic and thermal Free Energies -735.029410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3102 -2.1959 -0.7567 2.6667

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4709 -78.4248 -82.0150 1.9944 2.7385 -0.0178

Report data Creative Commons License
This HTML file Creative Commons License