GENERAL INFO

Title: 000275322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13NO2S
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: -877.066499238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0645 -1.0092 -0.2381 2.3102

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1024 -73.8394 -73.8555 1.5473 0.4167 -0.3406

JOB |

Energies

Energy Value Units
SCF Done: -877.066494024 Eh
Zero-point correction 0.192150 Eh
Thermal correction to Energy 0.206460 Eh
Thermal correction to Enthalpy 0.207404 Eh
Thermal correction to Gibbs Free Energy 0.149353 Eh
Sum of electronic and zero-point Energies -876.874344 Eh
Sum of electronic and thermal Energies -876.860034 Eh
Sum of electronic and thermal Enthalpies -876.859090 Eh
Sum of electronic and thermal Free Energies -876.917141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0480 -1.0355 0.2666 2.3103

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2835 -74.3423 -73.7082 -1.6325 -0.4299 0.1218

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