GENERAL INFO

Title: 000276781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N5O
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: -736.938354664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2847 2.9535 -0.0924 7.8612

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7679 -84.7912 -92.2018 -6.0346 8.3892 8.3765

JOB |

Energies

Energy Value Units
SCF Done: -736.938363030 Eh
Zero-point correction 0.227911 Eh
Thermal correction to Energy 0.243801 Eh
Thermal correction to Enthalpy 0.244745 Eh
Thermal correction to Gibbs Free Energy 0.184205 Eh
Sum of electronic and zero-point Energies -736.710452 Eh
Sum of electronic and thermal Energies -736.694562 Eh
Sum of electronic and thermal Enthalpies -736.693618 Eh
Sum of electronic and thermal Free Energies -736.754158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2313 -2.9285 0.9641 7.8611

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6128 -80.9899 -96.6824 3.8743 -11.5238 4.8223

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