GENERAL INFO

Title: 000129161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 5 O 3
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: -963.333594197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6756 5.6134 0.8599 6.2776

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3146 -123.4127 -115.3021 2.6553 -5.9991 -3.8973

JOB |

Energies

Energy Value Units
SCF Done: -963.333594529 Eh
Zero-point correction 0.250190 Eh
Thermal correction to Energy 0.267326 Eh
Thermal correction to Enthalpy 0.268270 Eh
Thermal correction to Gibbs Free Energy 0.205254 Eh
Sum of electronic and zero-point Energies -963.083405 Eh
Sum of electronic and thermal Energies -963.066269 Eh
Sum of electronic and thermal Enthalpies -963.065325 Eh
Sum of electronic and thermal Free Energies -963.128341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5492 -5.6749 -0.8400 6.2776

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6982 -124.0413 -115.4554 -3.0489 5.7940 -4.1833

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