GENERAL INFO

Title: 000296419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21N3O4
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: -933.871756512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3280 1.6529 0.3490 1.7209

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3765 -111.0307 -126.9568 0.5343 -1.3621 -4.7283

JOB |

Energies

Energy Value Units
SCF Done: -933.871725271 Eh
Zero-point correction 0.332887 Eh
Thermal correction to Energy 0.352534 Eh
Thermal correction to Enthalpy 0.353478 Eh
Thermal correction to Gibbs Free Energy 0.286337 Eh
Sum of electronic and zero-point Energies -933.538838 Eh
Sum of electronic and thermal Energies -933.519191 Eh
Sum of electronic and thermal Enthalpies -933.518247 Eh
Sum of electronic and thermal Free Energies -933.585388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2828 1.6305 0.4692 1.7201

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6475 -110.5659 -127.2864 0.2958 -3.0963 -3.8468

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