GENERAL INFO

Title: 000062158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44497
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: -873.916523501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5438 0.4268 -0.9783 8.6102

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5270 -78.3707 -98.7803 11.0357 -6.6811 -1.0523

JOB |

Energies

Energy Value Units
SCF Done: -873.916525296 Eh
Zero-point correction 0.240311 Eh
Thermal correction to Energy 0.257765 Eh
Thermal correction to Enthalpy 0.258709 Eh
Thermal correction to Gibbs Free Energy 0.193360 Eh
Sum of electronic and zero-point Energies -873.676214 Eh
Sum of electronic and thermal Energies -873.658761 Eh
Sum of electronic and thermal Enthalpies -873.657817 Eh
Sum of electronic and thermal Free Energies -873.723166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5231 -0.4056 1.1523 8.6102

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8186 -78.3915 -98.7117 -11.0905 5.2974 -2.2393

Report data Creative Commons License
This HTML file Creative Commons License