GENERAL INFO

Title: 000047289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -702.586785941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2662 -4.6731 -0.5788 5.7307

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3043 -87.1338 -92.2598 8.0558 -24.5408 1.4976

JOB |

Energies

Energy Value Units
SCF Done: -702.586748520 Eh
Zero-point correction 0.219904 Eh
Thermal correction to Energy 0.235084 Eh
Thermal correction to Enthalpy 0.236029 Eh
Thermal correction to Gibbs Free Energy 0.174397 Eh
Sum of electronic and zero-point Energies -702.366844 Eh
Sum of electronic and thermal Energies -702.351664 Eh
Sum of electronic and thermal Enthalpies -702.350720 Eh
Sum of electronic and thermal Free Energies -702.412352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0963 -3.2388 3.5727 5.7307

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6061 -89.0296 -89.3097 -21.0975 -11.8267 -0.6645

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