GENERAL INFO

Title: 000276092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172824
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: -760.357698727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5149 1.2187 -3.8996 4.3574

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4572 -58.1795 -57.2468 1.9200 9.3156 0.2595

JOB |

Energies

Energy Value Units
SCF Done: -760.357691573 Eh
Zero-point correction 0.128734 Eh
Thermal correction to Energy 0.139536 Eh
Thermal correction to Enthalpy 0.140480 Eh
Thermal correction to Gibbs Free Energy 0.092539 Eh
Sum of electronic and zero-point Energies -760.228958 Eh
Sum of electronic and thermal Energies -760.218156 Eh
Sum of electronic and thermal Enthalpies -760.217212 Eh
Sum of electronic and thermal Free Energies -760.265153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1329 0.9936 4.0890 4.3578

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8407 -58.1927 -59.5955 -2.7666 8.3172 -1.1336

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