GENERAL INFO

Title: 000225710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H9NO2S
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: -760.556412293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2054 -1.0558 2.0788 2.6247

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7548 -44.6967 -60.2607 -0.6787 3.7481 0.1022

JOB |

Energies

Energy Value Units
SCF Done: -760.556384666 Eh
Zero-point correction 0.133112 Eh
Thermal correction to Energy 0.143533 Eh
Thermal correction to Enthalpy 0.144477 Eh
Thermal correction to Gibbs Free Energy 0.096400 Eh
Sum of electronic and zero-point Energies -760.423272 Eh
Sum of electronic and thermal Energies -760.412852 Eh
Sum of electronic and thermal Enthalpies -760.411907 Eh
Sum of electronic and thermal Free Energies -760.459984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8630 1.3075 2.1055 2.6244

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6750 -44.9239 -59.7389 1.7750 -3.2406 -0.3920

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