GENERAL INFO

Title: 000208627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 1 O 2 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: -837.861349267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5378 -0.1265 -1.1523 1.2779

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5364 -76.8231 -64.2222 -0.3270 2.9700 -0.3885

JOB |

Energies

Energy Value Units
SCF Done: -837.861418351 Eh
Zero-point correction 0.169523 Eh
Thermal correction to Energy 0.180573 Eh
Thermal correction to Enthalpy 0.181517 Eh
Thermal correction to Gibbs Free Energy 0.131562 Eh
Sum of electronic and zero-point Energies -837.691895 Eh
Sum of electronic and thermal Energies -837.680845 Eh
Sum of electronic and thermal Enthalpies -837.679901 Eh
Sum of electronic and thermal Free Energies -837.729857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5649 0.0007 1.1461 1.2778

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7306 -76.5051 -64.8874 2.4352 -2.2428 -1.7210

Report data Creative Commons License
This HTML file Creative Commons License