GENERAL INFO

Title: 000250512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O4S
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: -1126.56705793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5437 2.1876 0.9798 2.4579

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1566 -120.2309 -107.3697 6.4427 -4.3751 2.6123

JOB |

Energies

Energy Value Units
SCF Done: -1126.56706721 Eh
Zero-point correction 0.252389 Eh
Thermal correction to Energy 0.270439 Eh
Thermal correction to Enthalpy 0.271383 Eh
Thermal correction to Gibbs Free Energy 0.205709 Eh
Sum of electronic and zero-point Energies -1126.314678 Eh
Sum of electronic and thermal Energies -1126.296628 Eh
Sum of electronic and thermal Enthalpies -1126.295684 Eh
Sum of electronic and thermal Free Energies -1126.361358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2612 2.0741 1.2931 2.4581

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9843 -118.2995 -107.0411 11.9028 -3.7697 -0.0295

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