GENERAL INFO

Title: 000001052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -571.253389964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8793 1.6270 -0.4430 2.5249

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5266 -67.1800 -71.5789 4.9138 -3.0936 3.2811

JOB |

Energies

Energy Value Units
SCF Done: -571.253395231 Eh
Zero-point correction 0.193972 Eh
Thermal correction to Energy 0.206725 Eh
Thermal correction to Enthalpy 0.207670 Eh
Thermal correction to Gibbs Free Energy 0.155502 Eh
Sum of electronic and zero-point Energies -571.059424 Eh
Sum of electronic and thermal Energies -571.046670 Eh
Sum of electronic and thermal Enthalpies -571.045726 Eh
Sum of electronic and thermal Free Energies -571.097894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7725 1.7767 0.2765 2.5249

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9945 -67.3815 -71.1428 -4.8701 -2.8690 -3.5478

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