GENERAL INFO

Title: 000272724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171037
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: -456.856413336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6024 -0.3803 -0.4680 0.8524

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1950 -61.9046 -64.2111 0.1135 1.6588 -3.2227

JOB |

Energies

Energy Value Units
SCF Done: -456.856385456 Eh
Zero-point correction 0.161698 Eh
Thermal correction to Energy 0.170466 Eh
Thermal correction to Enthalpy 0.171410 Eh
Thermal correction to Gibbs Free Energy 0.128341 Eh
Sum of electronic and zero-point Energies -456.694688 Eh
Sum of electronic and thermal Energies -456.685919 Eh
Sum of electronic and thermal Enthalpies -456.684975 Eh
Sum of electronic and thermal Free Energies -456.728044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6109 -0.5945 0.0152 0.8526

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3453 -66.3206 -59.6929 1.6526 -0.0055 0.0542

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