GENERAL INFO

Title: 000004753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 2 O 2
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: -608.171063219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2979 3.3158 4.6141 7.7687

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3361 -73.0237 -73.0256 7.7231 13.1952 -2.6617

JOB |

Energies

Energy Value Units
SCF Done: -608.171047532 Eh
Zero-point correction 0.178872 Eh
Thermal correction to Energy 0.191096 Eh
Thermal correction to Enthalpy 0.192040 Eh
Thermal correction to Gibbs Free Energy 0.137759 Eh
Sum of electronic and zero-point Energies -607.992176 Eh
Sum of electronic and thermal Energies -607.979952 Eh
Sum of electronic and thermal Enthalpies -607.979007 Eh
Sum of electronic and thermal Free Energies -608.033288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3028 4.5340 -0.2600 7.7685

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8770 -69.2378 -70.1827 -8.1438 -0.1302 -2.5004

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