GENERAL INFO

Title: 000086043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53836
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: -744.535074671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0252 0.4568 -0.0202 0.4580

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0367 -60.3721 -58.4311 -4.8344 -3.7270 -3.0007

JOB |

Energies

Energy Value Units
SCF Done: -744.535075704 Eh
Zero-point correction 0.144097 Eh
Thermal correction to Energy 0.154546 Eh
Thermal correction to Enthalpy 0.155490 Eh
Thermal correction to Gibbs Free Energy 0.106998 Eh
Sum of electronic and zero-point Energies -744.390979 Eh
Sum of electronic and thermal Energies -744.380530 Eh
Sum of electronic and thermal Enthalpies -744.379586 Eh
Sum of electronic and thermal Free Energies -744.428077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0154 0.4508 0.0795 0.4580

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1487 -60.8693 -57.8079 5.3701 -2.9577 2.6580

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