GENERAL INFO

Title: 000151295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94459
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: -701.405414492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1243 -5.0702 -0.6506 7.2380

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8783 -71.3819 -88.3639 -9.3027 2.8418 -0.0715

JOB |

Energies

Energy Value Units
SCF Done: -701.405423888 Eh
Zero-point correction 0.201457 Eh
Thermal correction to Energy 0.214896 Eh
Thermal correction to Enthalpy 0.215840 Eh
Thermal correction to Gibbs Free Energy 0.160473 Eh
Sum of electronic and zero-point Energies -701.203967 Eh
Sum of electronic and thermal Energies -701.190528 Eh
Sum of electronic and thermal Enthalpies -701.189584 Eh
Sum of electronic and thermal Free Energies -701.244951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8838 5.2675 0.8893 7.2380

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8989 -71.3701 -88.3295 10.8064 -2.0491 0.2919

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