GENERAL INFO

Title: 000119240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 O 3 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: -820.694782907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4070 -2.5322 -2.3490 3.7296

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2658 -65.2944 -67.5911 -10.4026 -6.8008 3.0086

JOB |

Energies

Energy Value Units
SCF Done: -820.694781526 Eh
Zero-point correction 0.168018 Eh
Thermal correction to Energy 0.180630 Eh
Thermal correction to Enthalpy 0.181574 Eh
Thermal correction to Gibbs Free Energy 0.127083 Eh
Sum of electronic and zero-point Energies -820.526763 Eh
Sum of electronic and thermal Energies -820.514151 Eh
Sum of electronic and thermal Enthalpies -820.513207 Eh
Sum of electronic and thermal Free Energies -820.567698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3958 2.5994 -2.2812 3.7295

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6309 -65.4002 -67.5059 -10.0255 6.1320 -3.0039

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