GENERAL INFO

Title: 000085308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -898.012551492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9691 -3.2866 -1.1570 3.6165

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0344 -77.2776 -79.9200 -11.0131 -4.6495 1.6126

JOB |

Energies

Energy Value Units
SCF Done: -898.012615290 Eh
Zero-point correction 0.205226 Eh
Thermal correction to Energy 0.217960 Eh
Thermal correction to Enthalpy 0.218904 Eh
Thermal correction to Gibbs Free Energy 0.165424 Eh
Sum of electronic and zero-point Energies -897.807389 Eh
Sum of electronic and thermal Energies -897.794655 Eh
Sum of electronic and thermal Enthalpies -897.793711 Eh
Sum of electronic and thermal Free Energies -897.847191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9676 3.3767 -0.8610 3.6166

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5010 -76.4400 -80.5024 -10.6109 2.9079 -0.8655

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