GENERAL INFO

Title: 000252177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N5O3
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: -925.278906252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1769 -0.5837 1.3054 3.4838

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4377 -109.5815 -110.7813 7.8207 -1.8316 6.3008

JOB |

Energies

Energy Value Units
SCF Done: -925.278967049 Eh
Zero-point correction 0.242486 Eh
Thermal correction to Energy 0.260554 Eh
Thermal correction to Enthalpy 0.261498 Eh
Thermal correction to Gibbs Free Energy 0.194558 Eh
Sum of electronic and zero-point Energies -925.036481 Eh
Sum of electronic and thermal Energies -925.018413 Eh
Sum of electronic and thermal Enthalpies -925.017469 Eh
Sum of electronic and thermal Free Energies -925.084410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0764 -0.8014 1.4250 3.4838

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3802 -110.4191 -111.3443 6.8457 -1.4232 6.6543

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