GENERAL INFO

Title: 000274076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N5O3
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: -885.967279162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6127 0.3152 0.4669 1.7083

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2524 -98.0797 -109.9626 7.7223 5.6786 2.4575

JOB |

Energies

Energy Value Units
SCF Done: -885.967225142 Eh
Zero-point correction 0.215802 Eh
Thermal correction to Energy 0.231318 Eh
Thermal correction to Enthalpy 0.232262 Eh
Thermal correction to Gibbs Free Energy 0.171643 Eh
Sum of electronic and zero-point Energies -885.751423 Eh
Sum of electronic and thermal Energies -885.735907 Eh
Sum of electronic and thermal Enthalpies -885.734963 Eh
Sum of electronic and thermal Free Energies -885.795582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6084 0.2833 -0.5019 1.7085

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2842 -100.0361 -108.3054 -6.4628 7.1181 -4.3558

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