GENERAL INFO

Title: 000053604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 3 O 2
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: -816.840937127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9364 -1.2861 1.4063 9.1373

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3040 -107.8023 -103.7232 -20.8953 -10.3799 -0.9648

JOB |

Energies

Energy Value Units
SCF Done: -816.840943426 Eh
Zero-point correction 0.239358 Eh
Thermal correction to Energy 0.255919 Eh
Thermal correction to Enthalpy 0.256863 Eh
Thermal correction to Gibbs Free Energy 0.191288 Eh
Sum of electronic and zero-point Energies -816.601585 Eh
Sum of electronic and thermal Energies -816.585025 Eh
Sum of electronic and thermal Enthalpies -816.584080 Eh
Sum of electronic and thermal Free Energies -816.649655 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9356 1.4163 1.2812 9.1374

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9119 -107.5220 -104.0268 -19.8267 12.6918 1.4209

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