GENERAL INFO

Title: 000001189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 4 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: -1057.35672360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7644 1.1501 -4.3306 10.7434

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5080 -120.4941 -115.4788 8.9682 -10.0060 -5.3877

JOB |

Energies

Energy Value Units
SCF Done: -1057.35670888 Eh
Zero-point correction 0.235569 Eh
Thermal correction to Energy 0.253258 Eh
Thermal correction to Enthalpy 0.254202 Eh
Thermal correction to Gibbs Free Energy 0.189890 Eh
Sum of electronic and zero-point Energies -1057.121139 Eh
Sum of electronic and thermal Energies -1057.103451 Eh
Sum of electronic and thermal Enthalpies -1057.102507 Eh
Sum of electronic and thermal Free Energies -1057.166819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6284 0.1783 -4.7629 10.7436

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3598 -123.1905 -111.9386 5.0805 10.7855 3.2185

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