GENERAL INFO

Title: 000061295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 O 1 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: -669.386352398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0335 -0.8863 -0.6162 1.0799

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2549 -52.7161 -53.7394 -2.6527 0.7504 -3.2054

JOB |

Energies

Energy Value Units
SCF Done: -669.386343605 Eh
Zero-point correction 0.139785 Eh
Thermal correction to Energy 0.148609 Eh
Thermal correction to Enthalpy 0.149553 Eh
Thermal correction to Gibbs Free Energy 0.105090 Eh
Sum of electronic and zero-point Energies -669.246559 Eh
Sum of electronic and thermal Energies -669.237735 Eh
Sum of electronic and thermal Enthalpies -669.236790 Eh
Sum of electronic and thermal Free Energies -669.281253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1087 -0.9601 0.4826 1.0801

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7870 -56.5829 -50.7224 -0.0622 1.8397 1.5447

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