GENERAL INFO

Title: 000269843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N5O3
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: -887.183406445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1592 0.5564 -1.3055 1.8324

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9138 -108.5414 -104.0557 -5.3681 2.0474 -3.8430

JOB |

Energies

Energy Value Units
SCF Done: -887.183403634 Eh
Zero-point correction 0.240189 Eh
Thermal correction to Energy 0.255893 Eh
Thermal correction to Enthalpy 0.256837 Eh
Thermal correction to Gibbs Free Energy 0.195681 Eh
Sum of electronic and zero-point Energies -886.943214 Eh
Sum of electronic and thermal Energies -886.927511 Eh
Sum of electronic and thermal Enthalpies -886.926567 Eh
Sum of electronic and thermal Free Energies -886.987723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1781 -0.7121 1.2094 1.8324

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3162 -107.5962 -105.1563 5.7925 -1.6161 -4.2667

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