GENERAL INFO

Title: 000189921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 2 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: -874.016133065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6138 -2.9226 -0.8863 3.1152

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6429 -110.4513 -100.3697 2.2884 1.2810 -3.9303

JOB |

Energies

Energy Value Units
SCF Done: -874.016077069 Eh
Zero-point correction 0.241397 Eh
Thermal correction to Energy 0.258262 Eh
Thermal correction to Enthalpy 0.259206 Eh
Thermal correction to Gibbs Free Energy 0.195590 Eh
Sum of electronic and zero-point Energies -873.774680 Eh
Sum of electronic and thermal Energies -873.757815 Eh
Sum of electronic and thermal Enthalpies -873.756871 Eh
Sum of electronic and thermal Free Energies -873.820487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9215 -2.8614 0.8163 3.1150

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2404 -110.1497 -100.1357 -1.5261 1.8745 3.3862

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