GENERAL INFO

Title: 000285201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO3S
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: -1144.79823406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1390 -3.5403 -0.1311 6.2419

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0715 -109.2171 -122.9525 0.4332 -10.4988 3.5215

JOB |

Energies

Energy Value Units
SCF Done: -1144.79823104 Eh
Zero-point correction 0.269419 Eh
Thermal correction to Energy 0.288699 Eh
Thermal correction to Enthalpy 0.289643 Eh
Thermal correction to Gibbs Free Energy 0.218952 Eh
Sum of electronic and zero-point Energies -1144.528812 Eh
Sum of electronic and thermal Energies -1144.509532 Eh
Sum of electronic and thermal Enthalpies -1144.508588 Eh
Sum of electronic and thermal Free Energies -1144.579279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3266 2.5289 2.0466 6.2415

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2227 -111.5964 -121.8635 -8.6109 8.0593 4.5540

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