GENERAL INFO

Title: 000152537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 N 2 O 7
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: -1058.54180679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -11.6711 1.0401 11.7174

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2996 -115.7129 -110.7707 0.0026 -0.0544 -3.2518

JOB |

Energies

Energy Value Units
SCF Done: -1058.54179878 Eh
Zero-point correction 0.183577 Eh
Thermal correction to Energy 0.200716 Eh
Thermal correction to Enthalpy 0.201660 Eh
Thermal correction to Gibbs Free Energy 0.132924 Eh
Sum of electronic and zero-point Energies -1058.358222 Eh
Sum of electronic and thermal Energies -1058.341083 Eh
Sum of electronic and thermal Enthalpies -1058.340139 Eh
Sum of electronic and thermal Free Energies -1058.408875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -11.6311 1.4199 11.7174

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3003 -115.4172 -110.5909 0.0059 -0.0459 -3.0049

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