GENERAL INFO

Title: 000129638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -946.246217207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0410 3.8282 -3.3265 11.2491

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2212 -121.7023 -110.9913 -19.9912 -3.2964 -8.9159

JOB |

Energies

Energy Value Units
SCF Done: -946.246220270 Eh
Zero-point correction 0.254142 Eh
Thermal correction to Energy 0.271417 Eh
Thermal correction to Enthalpy 0.272361 Eh
Thermal correction to Gibbs Free Energy 0.207745 Eh
Sum of electronic and zero-point Energies -945.992078 Eh
Sum of electronic and thermal Energies -945.974804 Eh
Sum of electronic and thermal Enthalpies -945.973859 Eh
Sum of electronic and thermal Free Energies -946.038475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4379 0.9979 4.0735 11.2490

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4040 -124.6410 -106.0121 18.9114 8.1090 1.0995

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