GENERAL INFO

Title: 000037542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 4 O 5
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: -906.056529033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1420 2.8662 -2.0425 4.7179

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8887 -114.6041 -104.9159 -4.3811 10.0873 -4.6673

JOB |

Energies

Energy Value Units
SCF Done: -906.056454520 Eh
Zero-point correction 0.218347 Eh
Thermal correction to Energy 0.234689 Eh
Thermal correction to Enthalpy 0.235633 Eh
Thermal correction to Gibbs Free Energy 0.173227 Eh
Sum of electronic and zero-point Energies -905.838108 Eh
Sum of electronic and thermal Energies -905.821765 Eh
Sum of electronic and thermal Enthalpies -905.820821 Eh
Sum of electronic and thermal Free Energies -905.883228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4558 -2.6033 1.8809 4.7179

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8322 -113.4976 -103.8733 8.5488 -11.1858 -6.0567

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