GENERAL INFO

Title: 000113519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 3 O 2
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: -549.229152619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8323 -1.9070 4.2900 6.0603

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0113 -58.9207 -65.4770 3.3319 3.1746 0.5108

JOB |

Energies

Energy Value Units
SCF Done: -549.229135394 Eh
Zero-point correction 0.175188 Eh
Thermal correction to Energy 0.188028 Eh
Thermal correction to Enthalpy 0.188972 Eh
Thermal correction to Gibbs Free Energy 0.135270 Eh
Sum of electronic and zero-point Energies -549.053948 Eh
Sum of electronic and thermal Energies -549.041107 Eh
Sum of electronic and thermal Enthalpies -549.040163 Eh
Sum of electronic and thermal Free Energies -549.093865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7584 -2.3513 -4.1316 6.0601

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3421 -59.4162 -65.8384 -3.5371 3.4135 -0.8961

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