GENERAL INFO

Title: 000200756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -680.342906471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5193 -2.5308 -1.4711 3.2981

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1258 -88.6219 -87.3378 0.7270 -0.5937 -7.8016

JOB |

Energies

Energy Value Units
SCF Done: -680.342924726 Eh
Zero-point correction 0.187938 Eh
Thermal correction to Energy 0.201177 Eh
Thermal correction to Enthalpy 0.202121 Eh
Thermal correction to Gibbs Free Energy 0.146298 Eh
Sum of electronic and zero-point Energies -680.154987 Eh
Sum of electronic and thermal Energies -680.141748 Eh
Sum of electronic and thermal Enthalpies -680.140803 Eh
Sum of electronic and thermal Free Energies -680.196626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6249 2.8697 0.0471 3.2982

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9886 -94.7407 -80.9956 -1.0460 0.9396 -3.1744

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