GENERAL INFO

Title: 000068765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1081.26984678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0438 -2.5446 4.5597 5.3250

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8298 -123.9910 -130.8120 -1.2361 14.4645 -1.1191

JOB |

Energies

Energy Value Units
SCF Done: -1081.26986771 Eh
Zero-point correction 0.266071 Eh
Thermal correction to Energy 0.284525 Eh
Thermal correction to Enthalpy 0.285470 Eh
Thermal correction to Gibbs Free Energy 0.218553 Eh
Sum of electronic and zero-point Energies -1081.003797 Eh
Sum of electronic and thermal Energies -1080.985342 Eh
Sum of electronic and thermal Enthalpies -1080.984398 Eh
Sum of electronic and thermal Free Energies -1081.051315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0037 2.6879 4.4857 5.3248

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9174 -123.6442 -130.3883 -2.4473 -14.2975 1.0211

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