GENERAL INFO

Title: 000012030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 2 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: -754.920659727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2474 -4.1892 -0.0369 4.1966

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9276 -85.5437 -78.1551 5.9197 0.3581 -0.0703

JOB |

Energies

Energy Value Units
SCF Done: -754.920661765 Eh
Zero-point correction 0.132172 Eh
Thermal correction to Energy 0.144183 Eh
Thermal correction to Enthalpy 0.145127 Eh
Thermal correction to Gibbs Free Energy 0.092535 Eh
Sum of electronic and zero-point Energies -754.788490 Eh
Sum of electronic and thermal Energies -754.776479 Eh
Sum of electronic and thermal Enthalpies -754.775534 Eh
Sum of electronic and thermal Free Energies -754.828126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2794 4.1873 0.0000 4.1966

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8407 -85.5829 -78.1499 -6.0212 -0.0223 0.0108

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