GENERAL INFO

Title: 000193060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 N 1 O 2 S 1
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: -722.405234004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0867 2.1914 -0.7161 2.5487

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6490 -56.1710 -51.4450 -1.3460 7.4170 -0.8639

JOB |

Energies

Energy Value Units
SCF Done: -722.405215463 Eh
Zero-point correction 0.125967 Eh
Thermal correction to Energy 0.135919 Eh
Thermal correction to Enthalpy 0.136863 Eh
Thermal correction to Gibbs Free Energy 0.090005 Eh
Sum of electronic and zero-point Energies -722.279249 Eh
Sum of electronic and thermal Energies -722.269296 Eh
Sum of electronic and thermal Enthalpies -722.268352 Eh
Sum of electronic and thermal Free Energies -722.315210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0709 -2.1549 0.8398 2.5487

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0992 -56.0275 -51.4469 0.4344 -7.1735 -0.6949

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