GENERAL INFO

Title: 000292070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11N3O4
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: -1003.93220976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4514 1.0386 1.0540 10.5557

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2842 -123.4129 -122.6096 5.4281 2.8589 -1.3112

JOB |

Energies

Energy Value Units
SCF Done: -1003.93222582 Eh
Zero-point correction 0.231196 Eh
Thermal correction to Energy 0.248970 Eh
Thermal correction to Enthalpy 0.249914 Eh
Thermal correction to Gibbs Free Energy 0.182143 Eh
Sum of electronic and zero-point Energies -1003.701030 Eh
Sum of electronic and thermal Energies -1003.683256 Eh
Sum of electronic and thermal Enthalpies -1003.682311 Eh
Sum of electronic and thermal Free Energies -1003.750082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4665 1.3682 0.0047 10.5555

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7802 -124.2497 -121.6881 -5.8581 -0.0517 0.0622

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