GENERAL INFO

Title: 000023623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15954
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: -608.011731671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1077 -0.0002 0.4338 5.1261

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7013 -70.5321 -74.1203 0.0011 6.0063 0.0040

JOB |

Energies

Energy Value Units
SCF Done: -608.011731364 Eh
Zero-point correction 0.178458 Eh
Thermal correction to Energy 0.189662 Eh
Thermal correction to Enthalpy 0.190607 Eh
Thermal correction to Gibbs Free Energy 0.139785 Eh
Sum of electronic and zero-point Energies -607.833273 Eh
Sum of electronic and thermal Energies -607.822069 Eh
Sum of electronic and thermal Enthalpies -607.821125 Eh
Sum of electronic and thermal Free Energies -607.871947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1125 0.0003 -0.3738 5.1262

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9890 -70.5321 -74.2859 -0.0035 6.1978 -0.0016

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