GENERAL INFO

Title: 000189789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 O 5 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: -1162.43805332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6803 7.4056 0.5821 7.8972

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6350 -114.9707 -99.4419 -1.7630 7.9601 -0.7542

JOB |

Energies

Energy Value Units
SCF Done: -1162.43801758 Eh
Zero-point correction 0.227318 Eh
Thermal correction to Energy 0.244528 Eh
Thermal correction to Enthalpy 0.245472 Eh
Thermal correction to Gibbs Free Energy 0.182966 Eh
Sum of electronic and zero-point Energies -1162.210700 Eh
Sum of electronic and thermal Energies -1162.193490 Eh
Sum of electronic and thermal Enthalpies -1162.192546 Eh
Sum of electronic and thermal Free Energies -1162.255052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9372 7.2877 -0.7896 7.8969

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1545 -115.3558 -98.5334 3.4609 6.7854 0.8966

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