GENERAL INFO

Title: 000160645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 O 3 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: -741.158357367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1174 -3.0643 -0.3463 3.7407

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3156 -48.5514 -49.3938 -0.6278 -1.5841 -2.6721

JOB |

Energies

Energy Value Units
SCF Done: -741.158348347 Eh
Zero-point correction 0.090491 Eh
Thermal correction to Energy 0.099091 Eh
Thermal correction to Enthalpy 0.100036 Eh
Thermal correction to Gibbs Free Energy 0.056237 Eh
Sum of electronic and zero-point Energies -741.067858 Eh
Sum of electronic and thermal Energies -741.059257 Eh
Sum of electronic and thermal Enthalpies -741.058313 Eh
Sum of electronic and thermal Free Energies -741.102111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9693 -3.1797 0.0725 3.7408

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9238 -49.7469 -48.0996 2.4577 -1.0656 2.4065

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