GENERAL INFO

Title: 000028140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 N 5 O 9
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: -1410.28746016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4851 1.2040 0.1099 2.7635

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.5775 -173.1566 -145.1187 24.0061 2.1607 1.3703

JOB |

Energies

Energy Value Units
SCF Done: -1410.28746339 Eh
Zero-point correction 0.201011 Eh
Thermal correction to Energy 0.223456 Eh
Thermal correction to Enthalpy 0.224400 Eh
Thermal correction to Gibbs Free Energy 0.145075 Eh
Sum of electronic and zero-point Energies -1410.086453 Eh
Sum of electronic and thermal Energies -1410.064007 Eh
Sum of electronic and thermal Enthalpies -1410.063063 Eh
Sum of electronic and thermal Free Energies -1410.142389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4888 -1.1994 -0.0657 2.7635

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.4007 -173.2214 -145.2192 -24.2075 -2.3658 1.6855

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