GENERAL INFO

Title: 000133685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -701.495119052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8104 -3.5817 1.4808 3.9596

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9124 -76.3682 -89.1467 -8.8610 -7.0160 1.6672

JOB |

Energies

Energy Value Units
SCF Done: -701.495122253 Eh
Zero-point correction 0.201596 Eh
Thermal correction to Energy 0.214996 Eh
Thermal correction to Enthalpy 0.215941 Eh
Thermal correction to Gibbs Free Energy 0.160073 Eh
Sum of electronic and zero-point Energies -701.293526 Eh
Sum of electronic and thermal Energies -701.280126 Eh
Sum of electronic and thermal Enthalpies -701.279182 Eh
Sum of electronic and thermal Free Energies -701.335049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6454 -3.6178 1.4737 3.9594

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9306 -77.4539 -89.1945 -8.9744 -7.2811 1.5207

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