GENERAL INFO

Title: 000198148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 4 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: -864.338211800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8716 4.5244 0.7078 5.9967

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4401 -93.2305 -90.7141 6.6439 2.0840 -0.0440

JOB |

Energies

Energy Value Units
SCF Done: -864.338231829 Eh
Zero-point correction 0.145147 Eh
Thermal correction to Energy 0.157908 Eh
Thermal correction to Enthalpy 0.158853 Eh
Thermal correction to Gibbs Free Energy 0.105434 Eh
Sum of electronic and zero-point Energies -864.193085 Eh
Sum of electronic and thermal Energies -864.180323 Eh
Sum of electronic and thermal Enthalpies -864.179379 Eh
Sum of electronic and thermal Free Energies -864.232798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1140 -4.3622 0.0090 5.9961

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4976 -93.3413 -90.7444 -7.6999 0.0160 -0.0139

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