GENERAL INFO

Title: 000090457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 N 1 O 1 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: -686.582009538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0551 -1.1779 -0.9912 2.5677

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4087 -48.2154 -59.5391 -5.5381 -3.2553 -1.7084

JOB |

Energies

Energy Value Units
SCF Done: -686.582008735 Eh
Zero-point correction 0.152178 Eh
Thermal correction to Energy 0.162172 Eh
Thermal correction to Enthalpy 0.163116 Eh
Thermal correction to Gibbs Free Energy 0.115409 Eh
Sum of electronic and zero-point Energies -686.429831 Eh
Sum of electronic and thermal Energies -686.419836 Eh
Sum of electronic and thermal Enthalpies -686.418892 Eh
Sum of electronic and thermal Free Energies -686.466599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9330 -1.5947 0.5604 2.5678

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7017 -59.2589 -50.2249 -5.4693 2.6597 -3.8894

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