GENERAL INFO

Title: 000238495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2O
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: -494.907440980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2752 2.7162 -1.4094 3.0724

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9708 -68.5757 -63.2672 -0.6084 3.0618 5.9325

JOB |

Energies

Energy Value Units
SCF Done: -494.907428948 Eh
Zero-point correction 0.166585 Eh
Thermal correction to Energy 0.177293 Eh
Thermal correction to Enthalpy 0.178237 Eh
Thermal correction to Gibbs Free Energy 0.128337 Eh
Sum of electronic and zero-point Energies -494.740844 Eh
Sum of electronic and thermal Energies -494.730136 Eh
Sum of electronic and thermal Enthalpies -494.729192 Eh
Sum of electronic and thermal Free Energies -494.779092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4221 2.2567 2.0416 3.0723

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3464 -64.7439 -66.8020 -1.3569 3.1042 -5.8473

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