GENERAL INFO

Title: 000148011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80495
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: -611.447041804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5964 2.7933 0.0032 2.8562

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2412 -46.0842 -45.0879 2.9877 0.0091 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -611.447053830 Eh
Zero-point correction 0.147763 Eh
Thermal correction to Energy 0.156876 Eh
Thermal correction to Enthalpy 0.157820 Eh
Thermal correction to Gibbs Free Energy 0.112915 Eh
Sum of electronic and zero-point Energies -611.299291 Eh
Sum of electronic and thermal Energies -611.290178 Eh
Sum of electronic and thermal Enthalpies -611.289234 Eh
Sum of electronic and thermal Free Energies -611.334139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5216 2.8082 -0.0006 2.8562

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2133 -45.9732 -45.0880 -3.3463 0.0067 0.0011

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