GENERAL INFO

Title: 000145562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 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: -550.304354864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1608 0.1382 1.8552 2.1928

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.7819 -29.8483 -30.5210 -1.6371 4.0729 2.1063

JOB |

Energies

Energy Value Units
SCF Done: -550.304355508 Eh
Zero-point correction 0.031301 Eh
Thermal correction to Energy 0.036510 Eh
Thermal correction to Enthalpy 0.037454 Eh
Thermal correction to Gibbs Free Energy 0.003351 Eh
Sum of electronic and zero-point Energies -550.273055 Eh
Sum of electronic and thermal Energies -550.267845 Eh
Sum of electronic and thermal Enthalpies -550.266901 Eh
Sum of electronic and thermal Free Energies -550.301005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1222 0.2417 1.8683 2.1928

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.8449 -29.5544 -31.1117 -1.3914 3.4647 2.4054

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