GENERAL INFO

Title: 000070914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 1 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: -703.421365218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3697 2.2566 -3.1114 3.8613

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7068 -70.3556 -85.5636 0.1684 0.3834 11.5656

JOB |

Energies

Energy Value Units
SCF Done: -703.421342752 Eh
Zero-point correction 0.183253 Eh
Thermal correction to Energy 0.197944 Eh
Thermal correction to Enthalpy 0.198888 Eh
Thermal correction to Gibbs Free Energy 0.136887 Eh
Sum of electronic and zero-point Energies -703.238090 Eh
Sum of electronic and thermal Energies -703.223398 Eh
Sum of electronic and thermal Enthalpies -703.222454 Eh
Sum of electronic and thermal Free Energies -703.284455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2380 2.1913 3.1704 3.8613

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7165 -69.8698 -86.2810 -0.5973 -0.0603 -11.2927

Report data Creative Commons License
This HTML file Creative Commons License