GENERAL INFO

Title: 000169369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102839
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: -756.307193931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5171 3.2406 -1.8795 4.0417

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8300 -96.4985 -75.7666 -4.4018 -2.0665 1.1468

JOB |

Energies

Energy Value Units
SCF Done: -756.307206427 Eh
Zero-point correction 0.157362 Eh
Thermal correction to Energy 0.170541 Eh
Thermal correction to Enthalpy 0.171486 Eh
Thermal correction to Gibbs Free Energy 0.116756 Eh
Sum of electronic and zero-point Energies -756.149844 Eh
Sum of electronic and thermal Energies -756.136665 Eh
Sum of electronic and thermal Enthalpies -756.135721 Eh
Sum of electronic and thermal Free Energies -756.190450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4662 -3.5890 1.1421 4.0417

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7338 -96.0242 -76.3505 4.4194 2.8983 -3.2234

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