GENERAL INFO

Title: 000030855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1066.42554597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0251 1.1459 2.6550 3.0680

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2651 -109.1312 -95.1450 -7.1384 0.2865 -6.0396

JOB |

Energies

Energy Value Units
SCF Done: -1066.42555732 Eh
Zero-point correction 0.215045 Eh
Thermal correction to Energy 0.231327 Eh
Thermal correction to Enthalpy 0.232271 Eh
Thermal correction to Gibbs Free Energy 0.170703 Eh
Sum of electronic and zero-point Energies -1066.210512 Eh
Sum of electronic and thermal Energies -1066.194230 Eh
Sum of electronic and thermal Enthalpies -1066.193286 Eh
Sum of electronic and thermal Free Energies -1066.254854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9479 -0.7909 -2.8086 3.0680

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4534 -105.0228 -97.7434 10.4264 1.0979 -7.9477

Report data Creative Commons License
This HTML file Creative Commons License