GENERAL INFO

Title: 000014485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -779.238285356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3684 -0.0499 -1.3187 1.3701

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5248 -56.7708 -58.3175 -5.2145 -2.3041 -0.2839

JOB |

Energies

Energy Value Units
SCF Done: -779.238268475 Eh
Zero-point correction 0.097714 Eh
Thermal correction to Energy 0.107250 Eh
Thermal correction to Enthalpy 0.108195 Eh
Thermal correction to Gibbs Free Energy 0.060511 Eh
Sum of electronic and zero-point Energies -779.140555 Eh
Sum of electronic and thermal Energies -779.131018 Eh
Sum of electronic and thermal Enthalpies -779.130074 Eh
Sum of electronic and thermal Free Energies -779.177757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3845 1.2939 -0.2365 1.3703

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7752 -58.8047 -57.4076 -2.5130 -3.1252 -0.3069

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