GENERAL INFO

Title: 000261583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14O3S
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: -898.006961739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2206 3.8654 0.1754 7.3258

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5024 -78.6681 -71.3138 -7.9947 8.1301 -1.8786

JOB |

Energies

Energy Value Units
SCF Done: -898.006965954 Eh
Zero-point correction 0.203495 Eh
Thermal correction to Energy 0.216575 Eh
Thermal correction to Enthalpy 0.217519 Eh
Thermal correction to Gibbs Free Energy 0.163220 Eh
Sum of electronic and zero-point Energies -897.803470 Eh
Sum of electronic and thermal Energies -897.790391 Eh
Sum of electronic and thermal Enthalpies -897.789447 Eh
Sum of electronic and thermal Free Energies -897.843746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2688 -3.7854 -0.2144 7.3262

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3017 -78.4777 -70.5850 6.6339 -7.3699 -2.1429

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