GENERAL INFO

Title: 000025337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 N 4 O 8
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: -1132.54531689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0219 -5.2350 -0.0167 5.2350

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1683 -141.7264 -120.3649 -0.0602 -22.1203 0.0247

JOB |

Energies

Energy Value Units
SCF Done: -1132.54531604 Eh
Zero-point correction 0.249431 Eh
Thermal correction to Energy 0.270971 Eh
Thermal correction to Enthalpy 0.271915 Eh
Thermal correction to Gibbs Free Energy 0.192228 Eh
Sum of electronic and zero-point Energies -1132.295885 Eh
Sum of electronic and thermal Energies -1132.274345 Eh
Sum of electronic and thermal Enthalpies -1132.273401 Eh
Sum of electronic and thermal Free Energies -1132.353088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0027 5.2350 0.0001 5.2350

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9926 -142.7938 -120.5405 0.0245 22.0712 0.0063

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