GENERAL INFO

Title: 000271057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N7O
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: -961.666793765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7730 -0.8166 3.0709 5.7340

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5180 -127.4670 -107.9061 3.2963 -15.0878 -2.8206

JOB |

Energies

Energy Value Units
SCF Done: -961.666751520 Eh
Zero-point correction 0.278883 Eh
Thermal correction to Energy 0.298283 Eh
Thermal correction to Enthalpy 0.299227 Eh
Thermal correction to Gibbs Free Energy 0.229075 Eh
Sum of electronic and zero-point Energies -961.387868 Eh
Sum of electronic and thermal Energies -961.368468 Eh
Sum of electronic and thermal Enthalpies -961.367524 Eh
Sum of electronic and thermal Free Energies -961.437677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8827 3.0049 0.0359 5.7334

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0512 -105.5466 -127.7568 -14.2008 -0.1349 -0.0920

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