GENERAL INFO

Title: 000096807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 3 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: -1039.95939006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7955 0.9806 -4.2729 9.8275

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4797 -125.4895 -109.3872 8.5670 0.0962 5.8009

JOB |

Energies

Energy Value Units
SCF Done: -1039.95940128 Eh
Zero-point correction 0.222616 Eh
Thermal correction to Energy 0.240223 Eh
Thermal correction to Enthalpy 0.241167 Eh
Thermal correction to Gibbs Free Energy 0.174954 Eh
Sum of electronic and zero-point Energies -1039.736785 Eh
Sum of electronic and thermal Energies -1039.719179 Eh
Sum of electronic and thermal Enthalpies -1039.718234 Eh
Sum of electronic and thermal Free Energies -1039.784447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4005 -5.0831 -0.4306 9.8281

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8459 -114.2319 -117.5747 3.8539 -7.6465 9.4070

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