GENERAL INFO

Title: 000116978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 2 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: -754.897398734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4235 4.3446 -0.5500 4.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7034 -87.5436 -74.8116 6.9843 -1.3900 -3.6570

JOB |

Energies

Energy Value Units
SCF Done: -754.897396668 Eh
Zero-point correction 0.132560 Eh
Thermal correction to Energy 0.145031 Eh
Thermal correction to Enthalpy 0.145975 Eh
Thermal correction to Gibbs Free Energy 0.092128 Eh
Sum of electronic and zero-point Energies -754.764837 Eh
Sum of electronic and thermal Energies -754.752366 Eh
Sum of electronic and thermal Enthalpies -754.751421 Eh
Sum of electronic and thermal Free Energies -754.805269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9074 4.4370 0.8324 4.6047

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2669 -86.3095 -74.6222 3.5273 3.7215 2.7480

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