GENERAL INFO

Title: 000224786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N3
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: -552.385088919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1989 -0.2902 0.1728 1.2456

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6606 -75.4002 -78.1893 -6.6592 1.6569 -0.8654

JOB |

Energies

Energy Value Units
SCF Done: -552.385082077 Eh
Zero-point correction 0.217066 Eh
Thermal correction to Energy 0.227817 Eh
Thermal correction to Enthalpy 0.228761 Eh
Thermal correction to Gibbs Free Energy 0.181464 Eh
Sum of electronic and zero-point Energies -552.168016 Eh
Sum of electronic and thermal Energies -552.157265 Eh
Sum of electronic and thermal Enthalpies -552.156321 Eh
Sum of electronic and thermal Free Energies -552.203618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1924 0.3034 0.1938 1.2456

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5363 -75.6323 -78.2123 -6.6060 -1.6452 0.7826

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