GENERAL INFO

Title: 000025799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 N 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: -611.423655577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3593 -0.8360 -0.2937 1.6226

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7393 -45.4555 -48.3419 -3.5626 -4.6387 0.1787

JOB |

Energies

Energy Value Units
SCF Done: -611.423654721 Eh
Zero-point correction 0.144584 Eh
Thermal correction to Energy 0.153477 Eh
Thermal correction to Enthalpy 0.154421 Eh
Thermal correction to Gibbs Free Energy 0.110261 Eh
Sum of electronic and zero-point Energies -611.279071 Eh
Sum of electronic and thermal Energies -611.270178 Eh
Sum of electronic and thermal Enthalpies -611.269234 Eh
Sum of electronic and thermal Free Energies -611.313394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3865 0.7576 0.3685 1.6224

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6863 -45.2950 -48.3319 2.8602 4.5953 0.6026

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