GENERAL INFO

Title: 000291844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N3O
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: -626.317162936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8600 3.1608 -0.0614 9.4072

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1157 -77.2405 -82.9149 -15.9435 1.7266 2.6741

JOB |

Energies

Energy Value Units
SCF Done: -626.317171250 Eh
Zero-point correction 0.196061 Eh
Thermal correction to Energy 0.208928 Eh
Thermal correction to Enthalpy 0.209872 Eh
Thermal correction to Gibbs Free Energy 0.156714 Eh
Sum of electronic and zero-point Energies -626.121111 Eh
Sum of electronic and thermal Energies -626.108243 Eh
Sum of electronic and thermal Enthalpies -626.107299 Eh
Sum of electronic and thermal Free Energies -626.160458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9302 2.9561 0.0959 9.4072

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1360 -76.5949 -82.9451 15.9639 1.7949 -2.6238

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