GENERAL INFO

Title: 000250667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N5O
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: -736.911322639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3710 0.6027 0.9186 2.6132

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5372 -91.9895 -96.6964 9.3630 -4.7153 2.2082

JOB |

Energies

Energy Value Units
SCF Done: -736.911284418 Eh
Zero-point correction 0.232090 Eh
Thermal correction to Energy 0.245638 Eh
Thermal correction to Enthalpy 0.246582 Eh
Thermal correction to Gibbs Free Energy 0.190988 Eh
Sum of electronic and zero-point Energies -736.679194 Eh
Sum of electronic and thermal Energies -736.665647 Eh
Sum of electronic and thermal Enthalpies -736.664703 Eh
Sum of electronic and thermal Free Energies -736.720297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2653 -0.4096 1.2371 2.6134

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1696 -94.3554 -94.8262 10.2083 2.6293 -2.3334

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