GENERAL INFO

Title: 000141690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 5 N 5 O 11
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: -1597.28941704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4182 -2.9950 -2.2755 5.0826

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.1426 -180.5390 -180.2945 3.7111 -0.6272 1.3841

JOB |

Energies

Energy Value Units
SCF Done: -1597.28937100 Eh
Zero-point correction 0.190943 Eh
Thermal correction to Energy 0.215858 Eh
Thermal correction to Enthalpy 0.216803 Eh
Thermal correction to Gibbs Free Energy 0.132353 Eh
Sum of electronic and zero-point Energies -1597.098428 Eh
Sum of electronic and thermal Energies -1597.073513 Eh
Sum of electronic and thermal Enthalpies -1597.072568 Eh
Sum of electronic and thermal Free Energies -1597.157018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5047 -2.0992 -3.0242 5.0829

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.5717 -180.4958 -179.9106 0.0724 -2.4090 1.1842

Report data Creative Commons License
This HTML file Creative Commons License