GENERAL INFO

Title: 000078421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -705.274376745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5888 3.3255 0.0299 3.3774

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4236 -57.4669 -49.7237 1.8857 0.0450 -0.0672

JOB |

Energies

Energy Value Units
SCF Done: -705.274365724 Eh
Zero-point correction 0.113921 Eh
Thermal correction to Energy 0.122664 Eh
Thermal correction to Enthalpy 0.123608 Eh
Thermal correction to Gibbs Free Energy 0.080633 Eh
Sum of electronic and zero-point Energies -705.160445 Eh
Sum of electronic and thermal Energies -705.151702 Eh
Sum of electronic and thermal Enthalpies -705.150758 Eh
Sum of electronic and thermal Free Energies -705.193732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8651 3.2644 -0.0005 3.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3460 -55.8021 -49.7232 3.9682 -0.0100 0.0005

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