GENERAL INFO

Title: 000278403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N5O3
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: -926.446187304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7519 0.3059 -0.6259 1.8853

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1775 -122.0292 -111.4163 13.3265 -4.2909 3.9283

JOB |

Energies

Energy Value Units
SCF Done: -926.446138798 Eh
Zero-point correction 0.267552 Eh
Thermal correction to Energy 0.284644 Eh
Thermal correction to Enthalpy 0.285588 Eh
Thermal correction to Gibbs Free Energy 0.222215 Eh
Sum of electronic and zero-point Energies -926.178587 Eh
Sum of electronic and thermal Energies -926.161494 Eh
Sum of electronic and thermal Enthalpies -926.160550 Eh
Sum of electronic and thermal Free Energies -926.223923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7548 -0.4438 0.5280 1.8855

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4494 -121.0427 -111.2381 -14.4697 3.3069 3.5770

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