GENERAL INFO

Title: 000150627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99827
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: -1057.36809424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3314 0.2171 -0.6116 7.3601

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1039 -110.3417 -129.8897 12.2128 2.8306 7.1823

JOB |

Energies

Energy Value Units
SCF Done: -1057.36809719 Eh
Zero-point correction 0.233460 Eh
Thermal correction to Energy 0.252439 Eh
Thermal correction to Enthalpy 0.253384 Eh
Thermal correction to Gibbs Free Energy 0.182682 Eh
Sum of electronic and zero-point Energies -1057.134637 Eh
Sum of electronic and thermal Energies -1057.115658 Eh
Sum of electronic and thermal Enthalpies -1057.114714 Eh
Sum of electronic and thermal Free Energies -1057.185415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3158 0.8083 0.0117 7.3604

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4309 -105.9585 -130.9424 -12.9809 0.8390 4.6137

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