GENERAL INFO

Title: 000193565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -555.591564587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2202 -1.5610 0.1773 11.3296

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0176 -45.9374 -44.3187 -3.9108 0.5196 0.0854

JOB |

Energies

Energy Value Units
SCF Done: -555.591575536 Eh
Zero-point correction 0.119013 Eh
Thermal correction to Energy 0.125887 Eh
Thermal correction to Enthalpy 0.126832 Eh
Thermal correction to Gibbs Free Energy 0.087867 Eh
Sum of electronic and zero-point Energies -555.472562 Eh
Sum of electronic and thermal Energies -555.465688 Eh
Sum of electronic and thermal Enthalpies -555.464744 Eh
Sum of electronic and thermal Free Energies -555.503708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3380 0.9893 -0.0003 9.3903

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9691 -45.6279 -44.3106 -1.8781 0.0008 0.0000

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