GENERAL INFO

Title: 000103858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 O 2 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: -705.261224086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1453 -3.1473 -0.9752 3.4883

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8402 -54.6798 -50.4056 3.9146 2.0818 -1.9685

JOB |

Energies

Energy Value Units
SCF Done: -705.261223007 Eh
Zero-point correction 0.114080 Eh
Thermal correction to Energy 0.123242 Eh
Thermal correction to Enthalpy 0.124186 Eh
Thermal correction to Gibbs Free Energy 0.079170 Eh
Sum of electronic and zero-point Energies -705.147143 Eh
Sum of electronic and thermal Energies -705.137981 Eh
Sum of electronic and thermal Enthalpies -705.137037 Eh
Sum of electronic and thermal Free Energies -705.182053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3804 2.9966 -1.1338 3.4886

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6438 -53.5089 -50.6999 3.9901 -1.8586 2.0339

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