GENERAL INFO

Title: 000168064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 2 O 3
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: -644.002376922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5284 5.6441 -2.0035 6.5010

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0029 -80.1810 -70.3333 13.9611 -1.9697 -3.7163

JOB |

Energies

Energy Value Units
SCF Done: -644.002376730 Eh
Zero-point correction 0.153278 Eh
Thermal correction to Energy 0.165255 Eh
Thermal correction to Enthalpy 0.166200 Eh
Thermal correction to Gibbs Free Energy 0.114515 Eh
Sum of electronic and zero-point Energies -643.849098 Eh
Sum of electronic and thermal Energies -643.837121 Eh
Sum of electronic and thermal Enthalpies -643.836177 Eh
Sum of electronic and thermal Free Energies -643.887862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3211 -5.6948 -2.1080 6.5009

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8581 -73.8432 -77.9311 -10.7173 -8.1115 -5.8068

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