GENERAL INFO

Title: 000265652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H6O2S
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: -665.842221579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1631 0.0528 -0.0001 6.1634

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6168 -49.9452 -38.9179 0.6292 -0.0002 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -665.842221520 Eh
Zero-point correction 0.087238 Eh
Thermal correction to Energy 0.093391 Eh
Thermal correction to Enthalpy 0.094336 Eh
Thermal correction to Gibbs Free Energy 0.057211 Eh
Sum of electronic and zero-point Energies -665.754984 Eh
Sum of electronic and thermal Energies -665.748830 Eh
Sum of electronic and thermal Enthalpies -665.747886 Eh
Sum of electronic and thermal Free Energies -665.785011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1634 -0.0010 0.0000 6.1634

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8511 -49.9344 -38.9179 0.0009 0.0000 -0.0002

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