GENERAL INFO

Title: 000000089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -797.699975636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3200 -0.3166 -1.1298 1.2162

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0972 -81.3582 -100.0821 -2.3634 6.6321 -4.7181

JOB |

Energies

Energy Value Units
SCF Done: -797.699932759 Eh
Zero-point correction 0.213954 Eh
Thermal correction to Energy 0.229823 Eh
Thermal correction to Enthalpy 0.230767 Eh
Thermal correction to Gibbs Free Energy 0.169928 Eh
Sum of electronic and zero-point Energies -797.485979 Eh
Sum of electronic and thermal Energies -797.470110 Eh
Sum of electronic and thermal Enthalpies -797.469166 Eh
Sum of electronic and thermal Free Energies -797.530004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2858 0.2138 -1.1626 1.2161

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6584 -80.7731 -100.9875 -3.0114 -5.9305 2.7473

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