GENERAL INFO

Title: 000255435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N6O5
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: -1132.03355572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5201 1.0286 1.0816 2.1304

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9809 -122.5471 -120.0301 -0.2235 -14.6445 2.9811

JOB |

Energies

Energy Value Units
SCF Done: -1132.03350494 Eh
Zero-point correction 0.292154 Eh
Thermal correction to Energy 0.312648 Eh
Thermal correction to Enthalpy 0.313593 Eh
Thermal correction to Gibbs Free Energy 0.242988 Eh
Sum of electronic and zero-point Energies -1131.741351 Eh
Sum of electronic and thermal Energies -1131.720856 Eh
Sum of electronic and thermal Enthalpies -1131.719912 Eh
Sum of electronic and thermal Free Energies -1131.790517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3017 -0.7777 -1.4966 2.1305

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7410 -126.9078 -120.7287 -9.4119 -5.9085 0.9733

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