GENERAL INFO

Title: 000077174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 2 O 1
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: -494.925563585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5085 -2.0605 -0.3050 3.2606

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6691 -63.7525 -66.7592 2.7561 -0.2310 -2.8464

JOB |

Energies

Energy Value Units
SCF Done: -494.925574719 Eh
Zero-point correction 0.168222 Eh
Thermal correction to Energy 0.178485 Eh
Thermal correction to Enthalpy 0.179429 Eh
Thermal correction to Gibbs Free Energy 0.132008 Eh
Sum of electronic and zero-point Energies -494.757352 Eh
Sum of electronic and thermal Energies -494.747090 Eh
Sum of electronic and thermal Enthalpies -494.746146 Eh
Sum of electronic and thermal Free Energies -494.793566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4131 -2.1503 -0.4294 3.2605

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1225 -64.3172 -66.9865 2.5960 -0.3430 -2.9768

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