GENERAL INFO

Title: 000231435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N5
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: -699.734056049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2006 -0.1557 -1.1216 3.3950

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0744 -95.2262 -99.5829 0.4114 2.1644 -4.0971

JOB |

Energies

Energy Value Units
SCF Done: -699.734065999 Eh
Zero-point correction 0.229827 Eh
Thermal correction to Energy 0.244367 Eh
Thermal correction to Enthalpy 0.245311 Eh
Thermal correction to Gibbs Free Energy 0.186835 Eh
Sum of electronic and zero-point Energies -699.504239 Eh
Sum of electronic and thermal Energies -699.489699 Eh
Sum of electronic and thermal Enthalpies -699.488755 Eh
Sum of electronic and thermal Free Energies -699.547231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1029 1.3552 0.2504 3.3952

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0717 -99.5277 -94.9209 -3.1284 -1.1120 -3.7429

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