GENERAL INFO

Title: 000235967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H11NO2S
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: -761.580494698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2402 3.6875 -1.1111 3.8587

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9642 -61.1378 -61.9923 -4.2310 -1.5062 -0.4090

JOB |

Energies

Energy Value Units
SCF Done: -761.580523836 Eh
Zero-point correction 0.152961 Eh
Thermal correction to Energy 0.163936 Eh
Thermal correction to Enthalpy 0.164880 Eh
Thermal correction to Gibbs Free Energy 0.116551 Eh
Sum of electronic and zero-point Energies -761.427563 Eh
Sum of electronic and thermal Energies -761.416588 Eh
Sum of electronic and thermal Enthalpies -761.415644 Eh
Sum of electronic and thermal Free Energies -761.463972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0462 -3.5493 -1.5129 3.8586

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3360 -62.9922 -61.6849 -3.5550 0.0839 0.7900

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