GENERAL INFO

Title: 000243268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6N2O5
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: -869.171559352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7439 7.4380 0.6040 7.4995

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0989 -108.3589 -95.5481 10.3116 -5.3135 -1.5046

JOB |

Energies

Energy Value Units
SCF Done: -869.171550880 Eh
Zero-point correction 0.149225 Eh
Thermal correction to Energy 0.163780 Eh
Thermal correction to Enthalpy 0.164724 Eh
Thermal correction to Gibbs Free Energy 0.106369 Eh
Sum of electronic and zero-point Energies -869.022326 Eh
Sum of electronic and thermal Energies -869.007771 Eh
Sum of electronic and thermal Enthalpies -869.006827 Eh
Sum of electronic and thermal Free Energies -869.065182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5251 7.4612 0.5441 7.4994

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3245 -106.9858 -95.8716 10.8862 -5.3475 -1.4207

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