GENERAL INFO

Title: 000191254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -704.076840458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5248 1.8698 1.3294 3.4115

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5251 -56.4090 -48.0430 1.9330 -0.7098 0.8850

JOB |

Energies

Energy Value Units
SCF Done: -704.076827995 Eh
Zero-point correction 0.096533 Eh
Thermal correction to Energy 0.103484 Eh
Thermal correction to Enthalpy 0.104429 Eh
Thermal correction to Gibbs Free Energy 0.065200 Eh
Sum of electronic and zero-point Energies -703.980295 Eh
Sum of electronic and thermal Energies -703.973343 Eh
Sum of electronic and thermal Enthalpies -703.972399 Eh
Sum of electronic and thermal Free Energies -704.011628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4921 -2.8710 1.0816 3.4116

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2203 -52.5608 -47.6279 4.8910 1.2126 -0.5265

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