GENERAL INFO

Title: 000141486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 3 O 3
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: -929.900900562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1139 -0.1429 -0.0994 7.1161

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9824 -103.6765 -118.3701 3.8989 -1.1125 0.6573

JOB |

Energies

Energy Value Units
SCF Done: -929.900889784 Eh
Zero-point correction 0.246197 Eh
Thermal correction to Energy 0.264497 Eh
Thermal correction to Enthalpy 0.265441 Eh
Thermal correction to Gibbs Free Energy 0.197349 Eh
Sum of electronic and zero-point Energies -929.654693 Eh
Sum of electronic and thermal Energies -929.636393 Eh
Sum of electronic and thermal Enthalpies -929.635449 Eh
Sum of electronic and thermal Free Energies -929.703540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1140 -0.1638 0.0174 7.1160

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2979 -103.6092 -118.3688 4.1868 -0.1118 0.0678

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