GENERAL INFO

Title: 000165344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103854
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: -643.984490973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2932 1.6333 -0.0021 1.6594

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9502 -70.4302 -76.2247 19.4335 -0.7862 0.9547

JOB |

Energies

Energy Value Units
SCF Done: -643.984478336 Eh
Zero-point correction 0.152629 Eh
Thermal correction to Energy 0.164501 Eh
Thermal correction to Enthalpy 0.165445 Eh
Thermal correction to Gibbs Free Energy 0.113765 Eh
Sum of electronic and zero-point Energies -643.831849 Eh
Sum of electronic and thermal Energies -643.819978 Eh
Sum of electronic and thermal Enthalpies -643.819034 Eh
Sum of electronic and thermal Free Energies -643.870713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2488 1.6401 0.0433 1.6595

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9348 -71.4867 -76.1774 19.8244 0.0904 -0.0487

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