GENERAL INFO

Title: 000062329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 3 O 6
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: -1080.28679712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4433 -0.0026 -0.3156 1.4774

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3061 -135.2074 -130.5471 -0.2051 3.0649 -2.2604

JOB |

Energies

Energy Value Units
SCF Done: -1080.28682483 Eh
Zero-point correction 0.266831 Eh
Thermal correction to Energy 0.288526 Eh
Thermal correction to Enthalpy 0.289470 Eh
Thermal correction to Gibbs Free Energy 0.216696 Eh
Sum of electronic and zero-point Energies -1080.019994 Eh
Sum of electronic and thermal Energies -1079.998299 Eh
Sum of electronic and thermal Enthalpies -1079.997355 Eh
Sum of electronic and thermal Free Energies -1080.070129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4292 0.0600 -0.3705 1.4776

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6440 -135.7620 -129.7301 0.3520 -3.1345 1.4448

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