GENERAL INFO

Title: 000284325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H17NO2S
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: -879.329220655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3474 -0.7600 -3.3924 4.8261

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5923 -79.7747 -75.6269 0.0684 9.3813 -3.8899

JOB |

Energies

Energy Value Units
SCF Done: -879.329096321 Eh
Zero-point correction 0.235088 Eh
Thermal correction to Energy 0.250395 Eh
Thermal correction to Enthalpy 0.251339 Eh
Thermal correction to Gibbs Free Energy 0.193626 Eh
Sum of electronic and zero-point Energies -879.094008 Eh
Sum of electronic and thermal Energies -879.078701 Eh
Sum of electronic and thermal Enthalpies -879.077757 Eh
Sum of electronic and thermal Free Energies -879.135470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4754 1.2188 3.9594 4.8260

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0054 -80.0768 -78.8707 0.5147 -8.9455 -3.1192

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