GENERAL INFO

Title: 000145646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -456.846284230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4242 0.0055 4.1184 4.1402

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8565 -53.2253 -60.8336 0.0052 10.8699 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -456.846279396 Eh
Zero-point correction 0.160600 Eh
Thermal correction to Energy 0.171189 Eh
Thermal correction to Enthalpy 0.172134 Eh
Thermal correction to Gibbs Free Energy 0.123565 Eh
Sum of electronic and zero-point Energies -456.685679 Eh
Sum of electronic and thermal Energies -456.675090 Eh
Sum of electronic and thermal Enthalpies -456.674146 Eh
Sum of electronic and thermal Free Energies -456.722715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5483 -0.0085 -4.1037 4.1402

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2636 -53.2253 -61.7486 0.0124 -10.5712 0.0317

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