GENERAL INFO

Title: 000061641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -744.521334423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8177 0.2018 -0.0206 0.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2387 -62.3613 -55.7537 -6.3569 0.0287 -0.0125

JOB |

Energies

Energy Value Units
SCF Done: -744.521344150 Eh
Zero-point correction 0.144110 Eh
Thermal correction to Energy 0.155023 Eh
Thermal correction to Enthalpy 0.155968 Eh
Thermal correction to Gibbs Free Energy 0.105474 Eh
Sum of electronic and zero-point Energies -744.377234 Eh
Sum of electronic and thermal Energies -744.366321 Eh
Sum of electronic and thermal Enthalpies -744.365376 Eh
Sum of electronic and thermal Free Energies -744.415870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8221 0.1824 0.0188 0.8423

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9847 -62.0259 -55.7539 6.6871 0.0144 0.0469

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