GENERAL INFO

Title: 000130553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 N 1 O 3 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: -836.780264959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1225 -0.7645 -1.7867 4.5576

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0454 -60.7734 -62.5125 3.2111 0.6851 -5.1579

JOB |

Energies

Energy Value Units
SCF Done: -836.780232350 Eh
Zero-point correction 0.157044 Eh
Thermal correction to Energy 0.169216 Eh
Thermal correction to Enthalpy 0.170161 Eh
Thermal correction to Gibbs Free Energy 0.118947 Eh
Sum of electronic and zero-point Energies -836.623188 Eh
Sum of electronic and thermal Energies -836.611016 Eh
Sum of electronic and thermal Enthalpies -836.610072 Eh
Sum of electronic and thermal Free Energies -836.661285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4590 0.0469 0.9416 4.5575

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5303 -58.0107 -63.5945 -3.6169 1.3251 3.4064

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