GENERAL INFO

Title: 000115180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 N 4 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: -1058.09781010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.0034 -0.0019 0.0039

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0531 -141.1533 -131.4469 5.7881 -0.0616 0.0603

JOB |

Energies

Energy Value Units
SCF Done: -1058.09786158 Eh
Zero-point correction 0.227892 Eh
Thermal correction to Energy 0.245387 Eh
Thermal correction to Enthalpy 0.246331 Eh
Thermal correction to Gibbs Free Energy 0.184697 Eh
Sum of electronic and zero-point Energies -1057.869970 Eh
Sum of electronic and thermal Energies -1057.852475 Eh
Sum of electronic and thermal Enthalpies -1057.851531 Eh
Sum of electronic and thermal Free Energies -1057.913165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.0034 -0.0019 0.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7451 -141.4607 -131.4476 3.5256 0.0082 -0.1008

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