GENERAL INFO

Title: 000050260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 4 O 5
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: -1099.70395778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1393 -0.2757 -4.6040 6.9055

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3901 -146.2607 -139.5109 -7.6319 2.1027 3.9431

JOB |

Energies

Energy Value Units
SCF Done: -1099.70393316 Eh
Zero-point correction 0.305874 Eh
Thermal correction to Energy 0.329513 Eh
Thermal correction to Enthalpy 0.330457 Eh
Thermal correction to Gibbs Free Energy 0.250950 Eh
Sum of electronic and zero-point Energies -1099.398059 Eh
Sum of electronic and thermal Energies -1099.374420 Eh
Sum of electronic and thermal Enthalpies -1099.373476 Eh
Sum of electronic and thermal Free Energies -1099.452983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7575 -2.0243 4.5775 6.9055

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0458 -149.0893 -138.4829 0.7769 1.3579 0.7688

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