GENERAL INFO

Title: 000097649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 4 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: -643.523100805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8263 2.2763 0.1910 2.9246

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4121 -85.3871 -83.1691 -13.8154 0.1699 0.7168

JOB |

Energies

Energy Value Units
SCF Done: -643.523097837 Eh
Zero-point correction 0.205201 Eh
Thermal correction to Energy 0.219365 Eh
Thermal correction to Enthalpy 0.220309 Eh
Thermal correction to Gibbs Free Energy 0.162670 Eh
Sum of electronic and zero-point Energies -643.317897 Eh
Sum of electronic and thermal Energies -643.303733 Eh
Sum of electronic and thermal Enthalpies -643.302789 Eh
Sum of electronic and thermal Free Energies -643.360428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6914 2.0217 1.2667 2.9245

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3445 -84.0039 -85.7287 10.4111 4.7107 -2.3047

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