GENERAL INFO

Title: 000150293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100049
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: -643.987558720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3660 1.2878 0.0523 3.6043

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8513 -83.2404 -74.3501 -1.8440 1.6017 -4.7864

JOB |

Energies

Energy Value Units
SCF Done: -643.987552434 Eh
Zero-point correction 0.152084 Eh
Thermal correction to Energy 0.164455 Eh
Thermal correction to Enthalpy 0.165399 Eh
Thermal correction to Gibbs Free Energy 0.111258 Eh
Sum of electronic and zero-point Energies -643.835468 Eh
Sum of electronic and thermal Energies -643.823097 Eh
Sum of electronic and thermal Enthalpies -643.822153 Eh
Sum of electronic and thermal Free Energies -643.876295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3521 -1.3072 0.2156 3.6044

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8568 -82.1170 -75.4225 -2.0673 -1.3261 5.5749

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