GENERAL INFO

Title: 000216800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N3O4
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: -1007.44616373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8002 3.8746 2.5697 4.9856

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7904 -104.9432 -123.7595 -19.8816 -11.9216 -3.2148

JOB |

Energies

Energy Value Units
SCF Done: -1007.44618932 Eh
Zero-point correction 0.293266 Eh
Thermal correction to Energy 0.314978 Eh
Thermal correction to Enthalpy 0.315922 Eh
Thermal correction to Gibbs Free Energy 0.238001 Eh
Sum of electronic and zero-point Energies -1007.152923 Eh
Sum of electronic and thermal Energies -1007.131211 Eh
Sum of electronic and thermal Enthalpies -1007.130267 Eh
Sum of electronic and thermal Free Energies -1007.208188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1138 -3.8783 -2.3130 4.9860

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2049 -103.1784 -122.6562 19.5805 11.2874 -2.5426

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