GENERAL INFO

Title: 000084708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 1 O 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1028.57105348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8101 -1.6508 3.6683 10.6028

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6638 -75.8704 -90.0598 -1.5724 -14.5175 -0.4962

JOB |

Energies

Energy Value Units
SCF Done: -1028.57106339 Eh
Zero-point correction 0.221844 Eh
Thermal correction to Energy 0.237626 Eh
Thermal correction to Enthalpy 0.238570 Eh
Thermal correction to Gibbs Free Energy 0.175287 Eh
Sum of electronic and zero-point Energies -1028.349220 Eh
Sum of electronic and thermal Energies -1028.333438 Eh
Sum of electronic and thermal Enthalpies -1028.332494 Eh
Sum of electronic and thermal Free Energies -1028.395777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6882 -2.2983 3.3698 12.3795

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.4182 -75.9351 -89.7376 -1.2823 -13.5862 1.5063

Report data Creative Commons License
This HTML file Creative Commons License