GENERAL INFO

Title: 000186736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -967.099835020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2992 -0.2460 0.2035 10.3041

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5796 -124.6466 -113.8123 0.5611 -2.2984 3.7548

JOB |

Energies

Energy Value Units
SCF Done: -967.099833881 Eh
Zero-point correction 0.251062 Eh
Thermal correction to Energy 0.267583 Eh
Thermal correction to Enthalpy 0.268527 Eh
Thermal correction to Gibbs Free Energy 0.205356 Eh
Sum of electronic and zero-point Energies -966.848772 Eh
Sum of electronic and thermal Energies -966.832251 Eh
Sum of electronic and thermal Enthalpies -966.831307 Eh
Sum of electronic and thermal Free Energies -966.894478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2986 0.2251 -0.2522 10.3041

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0938 -124.5493 -113.9241 -0.5964 2.2373 3.8896

Report data Creative Commons License
This HTML file Creative Commons License