GENERAL INFO

Title: 000031206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20349
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: -643.974522035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9372 -1.2100 -0.0085 4.1190

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4827 -68.6745 -76.1301 19.5953 0.0261 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -643.974516600 Eh
Zero-point correction 0.153441 Eh
Thermal correction to Energy 0.164480 Eh
Thermal correction to Enthalpy 0.165424 Eh
Thermal correction to Gibbs Free Energy 0.115370 Eh
Sum of electronic and zero-point Energies -643.821075 Eh
Sum of electronic and thermal Energies -643.810037 Eh
Sum of electronic and thermal Enthalpies -643.809092 Eh
Sum of electronic and thermal Free Energies -643.859146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9641 -1.1186 0.0092 4.1189

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0162 -69.7025 -76.1300 -19.8926 0.0342 -0.0033

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