GENERAL INFO

Title: 000006411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 4 O 4 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: -738.827720257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1573 3.2671 -0.3203 3.4808

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7599 -46.4539 -45.2182 -0.1892 -0.4417 1.4781

JOB |

Energies

Energy Value Units
SCF Done: -738.827729401 Eh
Zero-point correction 0.060168 Eh
Thermal correction to Energy 0.068310 Eh
Thermal correction to Enthalpy 0.069254 Eh
Thermal correction to Gibbs Free Energy 0.027487 Eh
Sum of electronic and zero-point Energies -738.767562 Eh
Sum of electronic and thermal Energies -738.759420 Eh
Sum of electronic and thermal Enthalpies -738.758476 Eh
Sum of electronic and thermal Free Energies -738.800243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6204 3.0769 0.1494 3.4807

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7575 -46.8052 -44.6587 -1.3884 -1.8708 -0.7293

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