GENERAL INFO

Title: 000138470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 3 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: -810.201601956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8004 2.3588 0.0000 3.6615

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4258 -89.2292 -85.2508 20.7873 -0.0076 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -810.201577792 Eh
Zero-point correction 0.149765 Eh
Thermal correction to Energy 0.162956 Eh
Thermal correction to Enthalpy 0.163900 Eh
Thermal correction to Gibbs Free Energy 0.109532 Eh
Sum of electronic and zero-point Energies -810.051812 Eh
Sum of electronic and thermal Energies -810.038622 Eh
Sum of electronic and thermal Enthalpies -810.037678 Eh
Sum of electronic and thermal Free Energies -810.092046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0189 -2.0721 0.0000 3.6616

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4451 -93.3336 -85.2503 -21.3643 0.0071 0.0047

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