GENERAL INFO

Title: 000078096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -720.360055861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3708 0.4884 -4.9257 4.9637

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1259 -73.6833 -84.9478 0.9787 -4.4035 3.0729

JOB |

Energies

Energy Value Units
SCF Done: -720.360049638 Eh
Zero-point correction 0.177450 Eh
Thermal correction to Energy 0.192308 Eh
Thermal correction to Enthalpy 0.193252 Eh
Thermal correction to Gibbs Free Energy 0.133579 Eh
Sum of electronic and zero-point Energies -720.182600 Eh
Sum of electronic and thermal Energies -720.167742 Eh
Sum of electronic and thermal Enthalpies -720.166797 Eh
Sum of electronic and thermal Free Energies -720.226471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5837 2.1109 -4.4545 4.9638

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3939 -77.4204 -82.4962 2.0408 -4.2802 6.6481

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