GENERAL INFO

Title: 000029079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -907.364431373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8608 4.4008 1.8690 6.1454

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5211 -99.6860 -100.8066 4.1332 3.2121 4.0116

JOB |

Energies

Energy Value Units
SCF Done: -907.364443039 Eh
Zero-point correction 0.167792 Eh
Thermal correction to Energy 0.184194 Eh
Thermal correction to Enthalpy 0.185138 Eh
Thermal correction to Gibbs Free Energy 0.121135 Eh
Sum of electronic and zero-point Energies -907.196651 Eh
Sum of electronic and thermal Energies -907.180249 Eh
Sum of electronic and thermal Enthalpies -907.179305 Eh
Sum of electronic and thermal Free Energies -907.243308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9543 -4.2471 -2.0233 6.1456

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9106 -100.3818 -100.5082 -3.8030 -3.1093 3.9972

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