GENERAL INFO

Title: 000221081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132910
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: -774.932810745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2449 1.2299 -0.9626 1.9973

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4412 -105.5284 -99.3620 16.3272 -13.3878 7.2055

JOB |

Energies

Energy Value Units
SCF Done: -774.932811913 Eh
Zero-point correction 0.233416 Eh
Thermal correction to Energy 0.249545 Eh
Thermal correction to Enthalpy 0.250489 Eh
Thermal correction to Gibbs Free Energy 0.187883 Eh
Sum of electronic and zero-point Energies -774.699396 Eh
Sum of electronic and thermal Energies -774.683267 Eh
Sum of electronic and thermal Enthalpies -774.682323 Eh
Sum of electronic and thermal Free Energies -774.744929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3383 1.4827 0.0074 1.9974

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1762 -107.8122 -94.8531 -21.6872 0.0956 0.1122

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