GENERAL INFO

Title: 000143749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77709
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: -707.412580875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9222 -0.9332 0.8838 3.1924

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7319 -58.3610 -57.6873 -10.2879 0.1053 1.5863

JOB |

Energies

Energy Value Units
SCF Done: -707.412574700 Eh
Zero-point correction 0.143811 Eh
Thermal correction to Energy 0.154499 Eh
Thermal correction to Enthalpy 0.155444 Eh
Thermal correction to Gibbs Free Energy 0.106786 Eh
Sum of electronic and zero-point Energies -707.268763 Eh
Sum of electronic and thermal Energies -707.258075 Eh
Sum of electronic and thermal Enthalpies -707.257131 Eh
Sum of electronic and thermal Free Energies -707.305789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0369 -0.9515 0.2523 3.1925

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7333 -58.2327 -57.4654 -11.1998 -0.5287 -0.1389

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