GENERAL INFO

Title: 000265758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N5O
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: -698.777661879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0174 1.0657 2.6947 6.6788

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7119 -87.6071 -88.5790 -4.9819 -3.9672 1.7733

JOB |

Energies

Energy Value Units
SCF Done: -698.777661183 Eh
Zero-point correction 0.221757 Eh
Thermal correction to Energy 0.237143 Eh
Thermal correction to Enthalpy 0.238087 Eh
Thermal correction to Gibbs Free Energy 0.178192 Eh
Sum of electronic and zero-point Energies -698.555904 Eh
Sum of electronic and thermal Energies -698.540518 Eh
Sum of electronic and thermal Enthalpies -698.539574 Eh
Sum of electronic and thermal Free Energies -698.599469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4247 -1.8245 0.0190 6.6787

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1371 -83.3860 -89.8073 -6.0488 0.0097 0.0780

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