GENERAL INFO

Title: 000148957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 5 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: -1152.68590641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2510 1.4126 2.6502 9.7262

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7210 -141.1747 -130.3011 -16.4154 -19.7184 0.9495

JOB |

Energies

Energy Value Units
SCF Done: -1152.68584886 Eh
Zero-point correction 0.284525 Eh
Thermal correction to Energy 0.305375 Eh
Thermal correction to Enthalpy 0.306319 Eh
Thermal correction to Gibbs Free Energy 0.232046 Eh
Sum of electronic and zero-point Energies -1152.401324 Eh
Sum of electronic and thermal Energies -1152.380474 Eh
Sum of electronic and thermal Enthalpies -1152.379530 Eh
Sum of electronic and thermal Free Energies -1152.453803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3713 -1.8212 -1.8632 9.7268

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0130 -139.6141 -129.1589 19.6222 11.9639 4.6542

Report data Creative Commons License
This HTML file Creative Commons License