GENERAL INFO

Title: 000245653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152292
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: -736.899989220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1140 9.8877 0.3162 13.4511

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9643 -88.7852 -94.7504 22.3795 0.0500 0.0782

JOB |

Energies

Energy Value Units
SCF Done: -736.899935727 Eh
Zero-point correction 0.231057 Eh
Thermal correction to Energy 0.244446 Eh
Thermal correction to Enthalpy 0.245390 Eh
Thermal correction to Gibbs Free Energy 0.190544 Eh
Sum of electronic and zero-point Energies -736.668879 Eh
Sum of electronic and thermal Energies -736.655490 Eh
Sum of electronic and thermal Enthalpies -736.654545 Eh
Sum of electronic and thermal Free Energies -736.709391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8212 10.0799 -1.2299 13.4510

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5837 -91.8905 -94.5974 -24.4932 2.6664 -0.8608

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