GENERAL INFO

Title: 000280305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7N3O4
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: -811.188372210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7579 5.9503 -0.0034 6.5583

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1503 -81.2258 -90.8332 16.7977 0.0134 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -811.188367265 Eh
Zero-point correction 0.158024 Eh
Thermal correction to Energy 0.171277 Eh
Thermal correction to Enthalpy 0.172221 Eh
Thermal correction to Gibbs Free Energy 0.117624 Eh
Sum of electronic and zero-point Energies -811.030343 Eh
Sum of electronic and thermal Energies -811.017090 Eh
Sum of electronic and thermal Enthalpies -811.016146 Eh
Sum of electronic and thermal Free Energies -811.070743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8403 5.9114 0.0034 6.5583

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8406 -81.8924 -90.8332 -17.2381 0.0138 0.0024

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