GENERAL INFO

Title: 000263996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N5O
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: -774.971567516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0439 2.0860 1.4522 4.7763

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1867 -101.5951 -90.0132 7.7794 -7.4549 1.0345

JOB |

Energies

Energy Value Units
SCF Done: -774.971533323 Eh
Zero-point correction 0.235266 Eh
Thermal correction to Energy 0.251298 Eh
Thermal correction to Enthalpy 0.252242 Eh
Thermal correction to Gibbs Free Energy 0.191161 Eh
Sum of electronic and zero-point Energies -774.736268 Eh
Sum of electronic and thermal Energies -774.720235 Eh
Sum of electronic and thermal Enthalpies -774.719291 Eh
Sum of electronic and thermal Free Energies -774.780372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1289 1.8555 -1.5232 4.7761

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0755 -101.0813 -90.1357 -8.1597 -7.1395 -0.1876

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