GENERAL INFO

Title: 000090544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62748
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: -959.168324713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6773 -0.0174 1.2042 2.9357

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2570 -119.8251 -95.0610 -0.0806 2.8677 0.0167

JOB |

Energies

Energy Value Units
SCF Done: -959.168322825 Eh
Zero-point correction 0.132702 Eh
Thermal correction to Energy 0.147369 Eh
Thermal correction to Enthalpy 0.148313 Eh
Thermal correction to Gibbs Free Energy 0.088162 Eh
Sum of electronic and zero-point Energies -959.035621 Eh
Sum of electronic and thermal Energies -959.020954 Eh
Sum of electronic and thermal Enthalpies -959.020010 Eh
Sum of electronic and thermal Free Energies -959.080161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6831 -0.0136 -1.1913 2.9357

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4744 -119.8254 -95.1013 0.0575 2.8332 -0.0240

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