GENERAL INFO

Title: 000073265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44396
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: -571.316185632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2036 -1.3320 1.3887 3.7371

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3519 -84.9956 -71.4641 -4.3330 5.3453 -0.9245

JOB |

Energies

Energy Value Units
SCF Done: -571.316185821 Eh
Zero-point correction 0.195810 Eh
Thermal correction to Energy 0.206951 Eh
Thermal correction to Enthalpy 0.207895 Eh
Thermal correction to Gibbs Free Energy 0.158129 Eh
Sum of electronic and zero-point Energies -571.120375 Eh
Sum of electronic and thermal Energies -571.109235 Eh
Sum of electronic and thermal Enthalpies -571.108291 Eh
Sum of electronic and thermal Free Energies -571.158056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2063 -1.2978 1.4147 3.7371

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4420 -85.1131 -71.3966 -4.1406 5.6841 -0.8465

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