GENERAL INFO

Title: 000145834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -756.189076125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9664 2.1354 -0.0012 2.9029

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3410 -83.4261 -79.6769 26.1975 -0.0039 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -756.189101754 Eh
Zero-point correction 0.155492 Eh
Thermal correction to Energy 0.169119 Eh
Thermal correction to Enthalpy 0.170063 Eh
Thermal correction to Gibbs Free Energy 0.113729 Eh
Sum of electronic and zero-point Energies -756.033609 Eh
Sum of electronic and thermal Energies -756.019983 Eh
Sum of electronic and thermal Enthalpies -756.019038 Eh
Sum of electronic and thermal Free Energies -756.075372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8696 -2.2204 0.0012 2.9027

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2772 -85.7199 -79.6771 -25.9638 0.0045 0.0047

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