GENERAL INFO

Title: 000168073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 3 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: -815.985002603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8765 -7.8354 -2.2419 9.4974

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7418 -103.1040 -94.5525 -10.7205 0.5735 2.3653

JOB |

Energies

Energy Value Units
SCF Done: -815.984996534 Eh
Zero-point correction 0.244203 Eh
Thermal correction to Energy 0.261906 Eh
Thermal correction to Enthalpy 0.262851 Eh
Thermal correction to Gibbs Free Energy 0.196986 Eh
Sum of electronic and zero-point Energies -815.740794 Eh
Sum of electronic and thermal Energies -815.723090 Eh
Sum of electronic and thermal Enthalpies -815.722146 Eh
Sum of electronic and thermal Free Energies -815.788010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8245 -7.8254 2.3848 9.4974

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8956 -104.1322 -94.5434 11.7920 -0.2592 -1.9872

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