GENERAL INFO

Title: 000029679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -681.960966572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2318 -2.1011 1.6163 5.8650

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2827 -79.2241 -83.2979 -11.6898 10.3986 2.7931

JOB |

Energies

Energy Value Units
SCF Done: -681.960940521 Eh
Zero-point correction 0.158788 Eh
Thermal correction to Energy 0.170899 Eh
Thermal correction to Enthalpy 0.171843 Eh
Thermal correction to Gibbs Free Energy 0.119052 Eh
Sum of electronic and zero-point Energies -681.802152 Eh
Sum of electronic and thermal Energies -681.790042 Eh
Sum of electronic and thermal Enthalpies -681.789098 Eh
Sum of electronic and thermal Free Energies -681.841889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0219 -2.6501 1.4690 5.8652

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0568 -80.0014 -80.1474 -13.8484 5.6670 1.7300

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