GENERAL INFO

Title: 000099543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 2 O 6
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: -949.185052698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9841 -4.2880 2.3984 5.0108

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0442 -100.7457 -103.7937 -3.5817 12.1706 -7.8087

JOB |

Energies

Energy Value Units
SCF Done: -949.185049138 Eh
Zero-point correction 0.246690 Eh
Thermal correction to Energy 0.263977 Eh
Thermal correction to Enthalpy 0.264921 Eh
Thermal correction to Gibbs Free Energy 0.200883 Eh
Sum of electronic and zero-point Energies -948.938359 Eh
Sum of electronic and thermal Energies -948.921072 Eh
Sum of electronic and thermal Enthalpies -948.920128 Eh
Sum of electronic and thermal Free Energies -948.984166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7962 4.2967 2.4520 5.0108

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5879 -102.0574 -104.0266 -3.9807 -12.4482 6.7153

Report data Creative Commons License
This HTML file Creative Commons License