GENERAL INFO

Title: 000160868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -1086.05949344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5851 -4.7023 -0.9789 7.3663

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5194 -102.5766 -94.3637 0.6400 4.4317 -2.7302

JOB |

Energies

Energy Value Units
SCF Done: -1086.05946369 Eh
Zero-point correction 0.200701 Eh
Thermal correction to Energy 0.217007 Eh
Thermal correction to Enthalpy 0.217952 Eh
Thermal correction to Gibbs Free Energy 0.151840 Eh
Sum of electronic and zero-point Energies -1085.858763 Eh
Sum of electronic and thermal Energies -1085.842456 Eh
Sum of electronic and thermal Enthalpies -1085.841512 Eh
Sum of electronic and thermal Free Energies -1085.907624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5644 -4.7188 -1.0175 7.3665

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9000 -101.6547 -93.5095 -3.9189 3.5923 -1.7440

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