GENERAL INFO

Title: 000061995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -707.413158457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3269 -1.0607 -0.1799 1.1244

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0498 -62.4056 -54.3562 3.6999 0.2039 -0.9739

JOB |

Energies

Energy Value Units
SCF Done: -707.413157191 Eh
Zero-point correction 0.144987 Eh
Thermal correction to Energy 0.155258 Eh
Thermal correction to Enthalpy 0.156202 Eh
Thermal correction to Gibbs Free Energy 0.107558 Eh
Sum of electronic and zero-point Energies -707.268170 Eh
Sum of electronic and thermal Energies -707.257899 Eh
Sum of electronic and thermal Enthalpies -707.256955 Eh
Sum of electronic and thermal Free Energies -707.305599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3413 -1.0361 0.2737 1.1247

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9758 -62.1194 -54.9666 3.1780 -1.2567 2.3499

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