GENERAL INFO

Title: 000090802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 O 2 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: -706.441249026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4679 1.9661 0.2895 2.4707

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2693 -56.0091 -46.8533 -9.5980 2.1949 -1.6892

JOB |

Energies

Energy Value Units
SCF Done: -706.441243438 Eh
Zero-point correction 0.138353 Eh
Thermal correction to Energy 0.148287 Eh
Thermal correction to Enthalpy 0.149231 Eh
Thermal correction to Gibbs Free Energy 0.102314 Eh
Sum of electronic and zero-point Energies -706.302890 Eh
Sum of electronic and thermal Energies -706.292956 Eh
Sum of electronic and thermal Enthalpies -706.292012 Eh
Sum of electronic and thermal Free Energies -706.338929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5584 -1.9140 -0.1062 2.4705

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2265 -56.4004 -46.5032 -10.4045 -4.1624 -0.0692

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