GENERAL INFO

Title: 000196362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 3 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: -967.442354614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5654 2.7892 -0.1881 2.8521

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1298 -112.1747 -114.0485 4.7957 12.8712 -1.4165

JOB |

Energies

Energy Value Units
SCF Done: -967.442356707 Eh
Zero-point correction 0.262865 Eh
Thermal correction to Energy 0.281460 Eh
Thermal correction to Enthalpy 0.282404 Eh
Thermal correction to Gibbs Free Energy 0.215132 Eh
Sum of electronic and zero-point Energies -967.179491 Eh
Sum of electronic and thermal Energies -967.160897 Eh
Sum of electronic and thermal Enthalpies -967.159953 Eh
Sum of electronic and thermal Free Energies -967.227224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3470 2.7089 0.8233 2.8524

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9003 -112.1215 -116.0520 -6.9946 12.5007 2.1617

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