GENERAL INFO

Title: 000253928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N3O4
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: -969.467502260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3113 3.7232 2.5319 6.2338

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0454 -126.5909 -119.3787 -0.8652 17.5953 3.8989

JOB |

Energies

Energy Value Units
SCF Done: -969.467414665 Eh
Zero-point correction 0.291298 Eh
Thermal correction to Energy 0.310493 Eh
Thermal correction to Enthalpy 0.311437 Eh
Thermal correction to Gibbs Free Energy 0.242871 Eh
Sum of electronic and zero-point Energies -969.176117 Eh
Sum of electronic and thermal Energies -969.156922 Eh
Sum of electronic and thermal Enthalpies -969.155978 Eh
Sum of electronic and thermal Free Energies -969.224544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3649 -3.0114 3.2765 6.2335

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4069 -128.7109 -119.3229 -3.4908 -16.9626 -1.9743

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