GENERAL INFO

Title: 000195779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19N3O5
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: -1007.77076664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5985 4.0897 -2.9243 6.8134

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1128 -130.9856 -113.5295 -27.3673 -1.0232 4.9092

JOB |

Energies

Energy Value Units
SCF Done: -1007.77072330 Eh
Zero-point correction 0.312880 Eh
Thermal correction to Energy 0.334036 Eh
Thermal correction to Enthalpy 0.334980 Eh
Thermal correction to Gibbs Free Energy 0.261319 Eh
Sum of electronic and zero-point Energies -1007.457844 Eh
Sum of electronic and thermal Energies -1007.436687 Eh
Sum of electronic and thermal Enthalpies -1007.435743 Eh
Sum of electronic and thermal Free Energies -1007.509404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0912 4.5281 3.0298 6.8133

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3944 -126.2011 -114.1533 29.1436 -0.4679 -5.3080

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