GENERAL INFO

Title: 000031604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 2 O 6
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: -984.677494239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5470 -1.1339 0.8132 4.7563

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9218 -110.7730 -109.4807 -27.2926 2.1835 -2.6809

JOB |

Energies

Energy Value Units
SCF Done: -984.677475387 Eh
Zero-point correction 0.202002 Eh
Thermal correction to Energy 0.220145 Eh
Thermal correction to Enthalpy 0.221089 Eh
Thermal correction to Gibbs Free Energy 0.152971 Eh
Sum of electronic and zero-point Energies -984.475474 Eh
Sum of electronic and thermal Energies -984.457331 Eh
Sum of electronic and thermal Enthalpies -984.456386 Eh
Sum of electronic and thermal Free Energies -984.524505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4191 -1.5880 0.7594 4.7568

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9902 -115.6298 -109.5665 -26.0240 2.0684 -2.7829

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