GENERAL INFO

Title: 000137427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71025
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: -744.489788396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4303 -0.8745 -1.0024 1.3981

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3493 -56.0856 -58.4657 4.5257 -3.6937 -3.9320

JOB |

Energies

Energy Value Units
SCF Done: -744.489784121 Eh
Zero-point correction 0.148409 Eh
Thermal correction to Energy 0.156562 Eh
Thermal correction to Enthalpy 0.157506 Eh
Thermal correction to Gibbs Free Energy 0.115726 Eh
Sum of electronic and zero-point Energies -744.341375 Eh
Sum of electronic and thermal Energies -744.333222 Eh
Sum of electronic and thermal Enthalpies -744.332278 Eh
Sum of electronic and thermal Free Energies -744.374058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9159 0.4032 0.9761 1.3979

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1358 -49.6308 -58.6781 -3.4527 0.5861 -4.9939

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