GENERAL INFO

Title: 000192942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114351
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: -456.869469703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1857 2.8241 0.1717 4.2607

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0786 -56.8977 -63.2377 14.4685 0.1521 -0.1157

JOB |

Energies

Energy Value Units
SCF Done: -456.869511644 Eh
Zero-point correction 0.162865 Eh
Thermal correction to Energy 0.172983 Eh
Thermal correction to Enthalpy 0.173927 Eh
Thermal correction to Gibbs Free Energy 0.126158 Eh
Sum of electronic and zero-point Energies -456.706647 Eh
Sum of electronic and thermal Energies -456.696528 Eh
Sum of electronic and thermal Enthalpies -456.695584 Eh
Sum of electronic and thermal Free Energies -456.743354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9925 3.0327 0.0557 4.2609

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2259 -58.7536 -63.2314 13.8240 0.0441 -0.0047

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