GENERAL INFO

Title: 000037552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 3 O 1
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: -741.732132659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5382 -1.5189 -0.1138 3.8521

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0994 -96.4283 -105.6490 -7.5753 0.9044 1.7161

JOB |

Energies

Energy Value Units
SCF Done: -741.732134856 Eh
Zero-point correction 0.236585 Eh
Thermal correction to Energy 0.251987 Eh
Thermal correction to Enthalpy 0.252931 Eh
Thermal correction to Gibbs Free Energy 0.191394 Eh
Sum of electronic and zero-point Energies -741.495550 Eh
Sum of electronic and thermal Energies -741.480148 Eh
Sum of electronic and thermal Enthalpies -741.479204 Eh
Sum of electronic and thermal Free Energies -741.540741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5843 1.4089 0.0789 3.8521

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7748 -96.6172 -105.8070 6.0361 -0.6502 1.3760

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