GENERAL INFO

Title: 000080010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50933
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: -735.047912544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2204 -1.0698 1.6955 2.0169

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1400 -65.6536 -82.4345 1.7562 3.4447 3.8105

JOB |

Energies

Energy Value Units
SCF Done: -735.047923054 Eh
Zero-point correction 0.145710 Eh
Thermal correction to Energy 0.157797 Eh
Thermal correction to Enthalpy 0.158742 Eh
Thermal correction to Gibbs Free Energy 0.107094 Eh
Sum of electronic and zero-point Energies -734.902213 Eh
Sum of electronic and thermal Energies -734.890126 Eh
Sum of electronic and thermal Enthalpies -734.889181 Eh
Sum of electronic and thermal Free Energies -734.940829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2917 1.1317 -1.6440 2.0171

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7971 -66.2273 -82.0637 5.5561 1.3305 3.8205

Report data Creative Commons License
This HTML file Creative Commons License