GENERAL INFO

Title: 000271059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N7O
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: -922.415675812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0713 1.0565 -2.9967 5.9845

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0803 -120.4940 -101.0662 -4.9364 16.1470 -4.6503

JOB |

Energies

Energy Value Units
SCF Done: -922.415644527 Eh
Zero-point correction 0.250963 Eh
Thermal correction to Energy 0.268922 Eh
Thermal correction to Enthalpy 0.269866 Eh
Thermal correction to Gibbs Free Energy 0.203594 Eh
Sum of electronic and zero-point Energies -922.164682 Eh
Sum of electronic and thermal Energies -922.146722 Eh
Sum of electronic and thermal Enthalpies -922.145778 Eh
Sum of electronic and thermal Free Energies -922.212050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2378 2.8931 0.0355 5.9838

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5905 -97.3940 -121.4531 15.1054 0.1104 -0.0409

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