GENERAL INFO

Title: 000142629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -554.950356282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0186 -1.7301 -0.0003 1.7302

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.7362 -38.4183 -41.9463 -3.3223 -0.0007 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -554.950354002 Eh
Zero-point correction 0.106791 Eh
Thermal correction to Energy 0.113348 Eh
Thermal correction to Enthalpy 0.114293 Eh
Thermal correction to Gibbs Free Energy 0.076500 Eh
Sum of electronic and zero-point Energies -554.843563 Eh
Sum of electronic and thermal Energies -554.837006 Eh
Sum of electronic and thermal Enthalpies -554.836061 Eh
Sum of electronic and thermal Free Energies -554.873854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0787 1.7283 0.0003 1.7301

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9308 -37.9091 -41.9463 3.0336 0.0007 -0.0005

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