GENERAL INFO

Title: 000011772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 N 3 O 7
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: -959.199086502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3561 -0.1422 -0.0587 0.3879

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6997 -120.0561 -96.6498 5.9641 1.9606 0.4854

JOB |

Energies

Energy Value Units
SCF Done: -959.199069318 Eh
Zero-point correction 0.132482 Eh
Thermal correction to Energy 0.147591 Eh
Thermal correction to Enthalpy 0.148536 Eh
Thermal correction to Gibbs Free Energy 0.088188 Eh
Sum of electronic and zero-point Energies -959.066587 Eh
Sum of electronic and thermal Energies -959.051478 Eh
Sum of electronic and thermal Enthalpies -959.050534 Eh
Sum of electronic and thermal Free Energies -959.110881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3491 0.1588 0.0582 0.3879

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2716 -119.4836 -96.6593 -6.5491 -1.7336 1.0577

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