GENERAL INFO

Title: 000126538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 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: -931.155410057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4926 -0.0823 2.0495 2.5368

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6252 -128.7485 -109.5082 0.1528 -9.1226 5.2211

JOB |

Energies

Energy Value Units
SCF Done: -931.155386861 Eh
Zero-point correction 0.270595 Eh
Thermal correction to Energy 0.288774 Eh
Thermal correction to Enthalpy 0.289719 Eh
Thermal correction to Gibbs Free Energy 0.225717 Eh
Sum of electronic and zero-point Energies -930.884792 Eh
Sum of electronic and thermal Energies -930.866612 Eh
Sum of electronic and thermal Enthalpies -930.865668 Eh
Sum of electronic and thermal Free Energies -930.929670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5476 -0.0338 -2.0094 2.5365

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2688 -127.6658 -110.0298 1.6582 9.3065 7.0546

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