GENERAL INFO

Title: 000125244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 3 O 5
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: -1001.81983218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1124 -0.4182 -1.1035 3.3286

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8721 -120.6917 -111.7450 4.4487 10.6670 4.2868

JOB |

Energies

Energy Value Units
SCF Done: -1001.81982593 Eh
Zero-point correction 0.202500 Eh
Thermal correction to Energy 0.219610 Eh
Thermal correction to Enthalpy 0.220555 Eh
Thermal correction to Gibbs Free Energy 0.154413 Eh
Sum of electronic and zero-point Energies -1001.617326 Eh
Sum of electronic and thermal Energies -1001.600215 Eh
Sum of electronic and thermal Enthalpies -1001.599271 Eh
Sum of electronic and thermal Free Energies -1001.665412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1979 -0.8550 -0.3528 3.3290

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6697 -113.1223 -120.5314 -6.2205 -3.3904 4.1906

Report data Creative Commons License
This HTML file Creative Commons License