GENERAL INFO

Title: 000095318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 3 O 2
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: -701.474709594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3556 1.9831 0.5558 4.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9071 -90.4482 -87.6914 -4.1880 0.0429 -3.1662

JOB |

Energies

Energy Value Units
SCF Done: -701.474698027 Eh
Zero-point correction 0.202211 Eh
Thermal correction to Energy 0.215364 Eh
Thermal correction to Enthalpy 0.216309 Eh
Thermal correction to Gibbs Free Energy 0.161623 Eh
Sum of electronic and zero-point Energies -701.272488 Eh
Sum of electronic and thermal Energies -701.259334 Eh
Sum of electronic and thermal Enthalpies -701.258389 Eh
Sum of electronic and thermal Free Energies -701.313075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2819 2.1395 0.5488 4.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4601 -90.5711 -87.9206 -3.6382 -0.3294 -3.1517

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