GENERAL INFO

Title: 000065159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 2 O 4
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: -758.419552665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5546 0.2990 -1.3287 5.7191

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9998 -97.9037 -84.3138 1.2061 -5.0824 -3.7203

JOB |

Energies

Energy Value Units
SCF Done: -758.419550804 Eh
Zero-point correction 0.187235 Eh
Thermal correction to Energy 0.200646 Eh
Thermal correction to Enthalpy 0.201591 Eh
Thermal correction to Gibbs Free Energy 0.145885 Eh
Sum of electronic and zero-point Energies -758.232316 Eh
Sum of electronic and thermal Energies -758.218904 Eh
Sum of electronic and thermal Enthalpies -758.217960 Eh
Sum of electronic and thermal Free Energies -758.273666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5422 0.4617 1.3338 5.7191

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8140 -97.7966 -84.4137 -1.1293 -5.1280 3.8938

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