GENERAL INFO

Title: 000178062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 3 O 4
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: -1043.19814630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2265 1.8686 0.6993 2.9897

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4966 -126.3828 -126.5401 -3.0774 8.4445 -0.6774

JOB |

Energies

Energy Value Units
SCF Done: -1043.19812821 Eh
Zero-point correction 0.260714 Eh
Thermal correction to Energy 0.278739 Eh
Thermal correction to Enthalpy 0.279683 Eh
Thermal correction to Gibbs Free Energy 0.213267 Eh
Sum of electronic and zero-point Energies -1042.937414 Eh
Sum of electronic and thermal Energies -1042.919389 Eh
Sum of electronic and thermal Enthalpies -1042.918445 Eh
Sum of electronic and thermal Free Energies -1042.984861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2430 1.8177 0.7763 2.9896

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9398 -126.2410 -126.8146 -3.6456 8.2927 -0.7107

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