GENERAL INFO

Title: 000142922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -594.204330436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3643 0.6087 1.7309 1.8706

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8976 -45.0919 -47.9607 -0.8373 -3.2325 -0.6695

JOB |

Energies

Energy Value Units
SCF Done: -594.204338737 Eh
Zero-point correction 0.135036 Eh
Thermal correction to Energy 0.143641 Eh
Thermal correction to Enthalpy 0.144585 Eh
Thermal correction to Gibbs Free Energy 0.100904 Eh
Sum of electronic and zero-point Energies -594.069303 Eh
Sum of electronic and thermal Energies -594.060697 Eh
Sum of electronic and thermal Enthalpies -594.059753 Eh
Sum of electronic and thermal Free Energies -594.103434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3454 0.3448 1.8061 1.8709

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2082 -44.9817 -47.6414 -0.0442 -3.0070 -0.4105

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