GENERAL INFO

Title: 000189165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 5 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: -851.295664218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7544 -1.3636 0.6509 2.3154

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7661 -102.3707 -111.1827 -0.2397 -4.3763 -4.6168

JOB |

Energies

Energy Value Units
SCF Done: -851.295665791 Eh
Zero-point correction 0.263847 Eh
Thermal correction to Energy 0.280296 Eh
Thermal correction to Enthalpy 0.281240 Eh
Thermal correction to Gibbs Free Energy 0.217995 Eh
Sum of electronic and zero-point Energies -851.031819 Eh
Sum of electronic and thermal Energies -851.015370 Eh
Sum of electronic and thermal Enthalpies -851.014425 Eh
Sum of electronic and thermal Free Energies -851.077671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7710 1.2412 -0.8268 2.3153

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2607 -103.6311 -109.8491 0.5167 4.4982 -5.5298

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