GENERAL INFO

Title: 000008867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 O 1 S 2
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: -1067.34362277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6095 2.6939 1.2139 3.9421

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0630 -66.7576 -64.8151 -2.9566 -4.4532 -2.0695

JOB |

Energies

Energy Value Units
SCF Done: -1067.34363736 Eh
Zero-point correction 0.139522 Eh
Thermal correction to Energy 0.150158 Eh
Thermal correction to Enthalpy 0.151102 Eh
Thermal correction to Gibbs Free Energy 0.102465 Eh
Sum of electronic and zero-point Energies -1067.204115 Eh
Sum of electronic and thermal Energies -1067.193480 Eh
Sum of electronic and thermal Enthalpies -1067.192536 Eh
Sum of electronic and thermal Free Energies -1067.241172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8944 2.5234 0.8950 3.9428

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0503 -66.4983 -64.8892 -3.3338 -3.4785 -1.5403

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