GENERAL INFO

Title: 000264122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2O5
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: -947.634886699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1049 -3.7019 0.6952 4.3148

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9145 -130.1399 -109.1339 0.8894 3.6594 5.2328

JOB |

Energies

Energy Value Units
SCF Done: -947.634903640 Eh
Zero-point correction 0.208404 Eh
Thermal correction to Energy 0.224484 Eh
Thermal correction to Enthalpy 0.225428 Eh
Thermal correction to Gibbs Free Energy 0.162652 Eh
Sum of electronic and zero-point Energies -947.426500 Eh
Sum of electronic and thermal Energies -947.410420 Eh
Sum of electronic and thermal Enthalpies -947.409476 Eh
Sum of electronic and thermal Free Energies -947.472252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8536 -3.2252 0.2692 4.3148

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3343 -128.4395 -108.3181 13.0743 1.0380 1.9505

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