GENERAL INFO

Title: 000211772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N3O
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: -741.666703401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1947 0.3841 0.0585 1.2563

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3887 -97.7142 -91.3582 -4.9070 7.0134 -4.7161

JOB |

Energies

Energy Value Units
SCF Done: -741.666673318 Eh
Zero-point correction 0.235512 Eh
Thermal correction to Energy 0.250489 Eh
Thermal correction to Enthalpy 0.251433 Eh
Thermal correction to Gibbs Free Energy 0.192737 Eh
Sum of electronic and zero-point Energies -741.431161 Eh
Sum of electronic and thermal Energies -741.416185 Eh
Sum of electronic and thermal Enthalpies -741.415240 Eh
Sum of electronic and thermal Free Energies -741.473937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1794 0.1684 0.3986 1.2563

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8597 -88.6178 -100.1944 -8.3005 -0.5140 -0.3542

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