GENERAL INFO

Title: 000084037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 4 O 4
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: -754.726486733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.0011 -0.1133 0.1133

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9705 -93.1619 -69.1326 15.1813 -0.0062 0.0054

JOB |

Energies

Energy Value Units
SCF Done: -754.726497148 Eh
Zero-point correction 0.202086 Eh
Thermal correction to Energy 0.217278 Eh
Thermal correction to Enthalpy 0.218222 Eh
Thermal correction to Gibbs Free Energy 0.158278 Eh
Sum of electronic and zero-point Energies -754.524411 Eh
Sum of electronic and thermal Energies -754.509219 Eh
Sum of electronic and thermal Enthalpies -754.508275 Eh
Sum of electronic and thermal Free Energies -754.568220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.0010 -0.1132 0.1132

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7755 -95.3549 -69.1248 13.4673 -0.0001 -0.0055

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