GENERAL INFO

Title: 000110502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 2 O 4 S 1
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: -1314.44158997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5547 -4.0781 6.4795 10.7559

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7048 -117.0237 -136.6178 11.4103 10.6126 0.6721

JOB |

Energies

Energy Value Units
SCF Done: -1314.44156510 Eh
Zero-point correction 0.317175 Eh
Thermal correction to Energy 0.340417 Eh
Thermal correction to Enthalpy 0.341361 Eh
Thermal correction to Gibbs Free Energy 0.262769 Eh
Sum of electronic and zero-point Energies -1314.124390 Eh
Sum of electronic and thermal Energies -1314.101148 Eh
Sum of electronic and thermal Enthalpies -1314.100204 Eh
Sum of electronic and thermal Free Energies -1314.178796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2651 -2.7447 -6.3116 10.7555

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9560 -119.5350 -136.7472 -12.2809 10.5357 0.9975

Report data Creative Commons License
This HTML file Creative Commons License