GENERAL INFO

Title: 000175635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 5 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: -851.054983048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3742 4.2298 -0.3546 4.4616

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2531 -114.7217 -112.3237 -11.7627 -0.1932 -1.6617

JOB |

Energies

Energy Value Units
SCF Done: -851.054957159 Eh
Zero-point correction 0.247842 Eh
Thermal correction to Energy 0.263871 Eh
Thermal correction to Enthalpy 0.264816 Eh
Thermal correction to Gibbs Free Energy 0.203882 Eh
Sum of electronic and zero-point Energies -850.807115 Eh
Sum of electronic and thermal Energies -850.791086 Eh
Sum of electronic and thermal Enthalpies -850.790142 Eh
Sum of electronic and thermal Free Energies -850.851075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7018 -4.1118 -0.3183 4.4614

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2128 -111.7161 -112.9071 12.8641 2.1335 -1.7857

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