GENERAL INFO

Title: 000157820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -968.140357776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2761 4.6938 -0.6125 5.7567

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8546 -113.0369 -129.0996 -3.7830 5.1106 0.3003

JOB |

Energies

Energy Value Units
SCF Done: -968.140354597 Eh
Zero-point correction 0.257141 Eh
Thermal correction to Energy 0.275563 Eh
Thermal correction to Enthalpy 0.276507 Eh
Thermal correction to Gibbs Free Energy 0.211104 Eh
Sum of electronic and zero-point Energies -967.883213 Eh
Sum of electronic and thermal Energies -967.864792 Eh
Sum of electronic and thermal Enthalpies -967.863847 Eh
Sum of electronic and thermal Free Energies -967.929251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3167 -4.6321 0.8267 5.7568

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6022 -112.8830 -129.0234 3.6131 -5.7465 -0.5607

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