GENERAL INFO

Title: 000189343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117028
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: -608.019247841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0309 -2.1405 2.5745 6.8980

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4760 -73.0545 -76.2603 7.3933 -2.0871 1.2864

JOB |

Energies

Energy Value Units
SCF Done: -608.019232624 Eh
Zero-point correction 0.177527 Eh
Thermal correction to Energy 0.189304 Eh
Thermal correction to Enthalpy 0.190248 Eh
Thermal correction to Gibbs Free Energy 0.138880 Eh
Sum of electronic and zero-point Energies -607.841706 Eh
Sum of electronic and thermal Energies -607.829929 Eh
Sum of electronic and thermal Enthalpies -607.828985 Eh
Sum of electronic and thermal Free Energies -607.880352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2107 2.8971 -0.7850 6.8980

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0159 -73.9373 -74.7111 -6.9655 -2.9696 0.9678

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