GENERAL INFO

Title: 000010700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 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: -740.932961260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0879 2.0556 -0.0002 2.9300

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1699 -53.6475 -55.6390 -6.1217 -0.0003 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -740.932928565 Eh
Zero-point correction 0.079023 Eh
Thermal correction to Energy 0.086092 Eh
Thermal correction to Enthalpy 0.087037 Eh
Thermal correction to Gibbs Free Energy 0.046981 Eh
Sum of electronic and zero-point Energies -740.853906 Eh
Sum of electronic and thermal Energies -740.846836 Eh
Sum of electronic and thermal Enthalpies -740.845892 Eh
Sum of electronic and thermal Free Energies -740.885948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8021 2.3103 0.0002 2.9300

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0081 -54.2743 -55.6384 4.4114 -0.0005 0.0000

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