GENERAL INFO

Title: 000090651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65184
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: -810.127799109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4306 -0.6159 -0.0200 0.7518

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8188 -64.1160 -88.9340 3.5330 2.5815 -0.3480

JOB |

Energies

Energy Value Units
SCF Done: -810.127832545 Eh
Zero-point correction 0.148008 Eh
Thermal correction to Energy 0.161459 Eh
Thermal correction to Enthalpy 0.162404 Eh
Thermal correction to Gibbs Free Energy 0.107478 Eh
Sum of electronic and zero-point Energies -809.979824 Eh
Sum of electronic and thermal Energies -809.966373 Eh
Sum of electronic and thermal Enthalpies -809.965429 Eh
Sum of electronic and thermal Free Energies -810.020354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2202 0.7185 0.0232 0.7518

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2857 -70.6829 -88.6795 17.1869 -0.6580 0.9911

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