GENERAL INFO

Title: 000102211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -1098.71169608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.3618 4.9259 -1.0016 14.2761

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.7462 -127.2643 -123.7917 -9.3034 7.9001 2.8554

JOB |

Energies

Energy Value Units
SCF Done: -1098.71166247 Eh
Zero-point correction 0.291080 Eh
Thermal correction to Energy 0.310930 Eh
Thermal correction to Enthalpy 0.311874 Eh
Thermal correction to Gibbs Free Energy 0.241741 Eh
Sum of electronic and zero-point Energies -1098.420583 Eh
Sum of electronic and thermal Energies -1098.400733 Eh
Sum of electronic and thermal Enthalpies -1098.399788 Eh
Sum of electronic and thermal Free Energies -1098.469921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9349 -5.9896 -0.7888 14.2762

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.4480 -126.7490 -123.6240 -3.1280 -8.2595 -2.0180

Report data Creative Commons License
This HTML file Creative Commons License