GENERAL INFO

Title: 000279809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N2O
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: -456.868546392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6098 -0.4847 -0.3222 3.6565

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8113 -64.2151 -57.1742 8.0158 -1.7448 -0.1764

JOB |

Energies

Energy Value Units
SCF Done: -456.868565039 Eh
Zero-point correction 0.165096 Eh
Thermal correction to Energy 0.173369 Eh
Thermal correction to Enthalpy 0.174314 Eh
Thermal correction to Gibbs Free Energy 0.132108 Eh
Sum of electronic and zero-point Energies -456.703469 Eh
Sum of electronic and thermal Energies -456.695196 Eh
Sum of electronic and thermal Enthalpies -456.694251 Eh
Sum of electronic and thermal Free Energies -456.736457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6037 0.5423 0.2982 3.6565

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9096 -64.4263 -57.1880 -7.8761 1.8508 -0.0271

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