GENERAL INFO

Title: 000154820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 3 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: -627.440935114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5632 0.6266 2.4157 4.3502

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8291 -88.3921 -76.0246 4.5045 5.2039 3.5596

JOB |

Energies

Energy Value Units
SCF Done: -627.440986113 Eh
Zero-point correction 0.216819 Eh
Thermal correction to Energy 0.230708 Eh
Thermal correction to Enthalpy 0.231652 Eh
Thermal correction to Gibbs Free Energy 0.173896 Eh
Sum of electronic and zero-point Energies -627.224168 Eh
Sum of electronic and thermal Energies -627.210278 Eh
Sum of electronic and thermal Enthalpies -627.209334 Eh
Sum of electronic and thermal Free Energies -627.267090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6352 0.7071 2.2814 4.3497

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8072 -88.3323 -75.5431 1.0580 -5.7714 3.6986

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