GENERAL INFO

Title: 000273151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O5S
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: -1238.57568667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9148 -4.5677 -1.1964 5.5489

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3064 -123.7386 -113.7493 -13.1828 4.9763 -0.5292

JOB |

Energies

Energy Value Units
SCF Done: -1238.57563326 Eh
Zero-point correction 0.238415 Eh
Thermal correction to Energy 0.257895 Eh
Thermal correction to Enthalpy 0.258839 Eh
Thermal correction to Gibbs Free Energy 0.185606 Eh
Sum of electronic and zero-point Energies -1238.337218 Eh
Sum of electronic and thermal Energies -1238.317738 Eh
Sum of electronic and thermal Enthalpies -1238.316794 Eh
Sum of electronic and thermal Free Energies -1238.390027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0353 -4.3410 -1.6528 5.5488

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7626 -121.2777 -116.9723 7.4229 11.3953 -5.1787

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