GENERAL INFO

Title: 000067075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38903
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: -758.360971948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8140 3.1521 -0.0089 3.6368

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4918 -103.2780 -87.4991 13.8828 0.0160 -0.0077

JOB |

Energies

Energy Value Units
SCF Done: -758.360978088 Eh
Zero-point correction 0.184751 Eh
Thermal correction to Energy 0.198280 Eh
Thermal correction to Enthalpy 0.199225 Eh
Thermal correction to Gibbs Free Energy 0.143948 Eh
Sum of electronic and zero-point Energies -758.176227 Eh
Sum of electronic and thermal Energies -758.162698 Eh
Sum of electronic and thermal Enthalpies -758.161753 Eh
Sum of electronic and thermal Free Energies -758.217030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8953 -3.1038 0.0076 3.6367

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7306 -104.1593 -87.4992 -12.9555 -0.0218 -0.0137

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