GENERAL INFO

Title: 000288554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12O4S
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: -1162.37487981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1806 -1.2009 0.2710 1.2443

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7535 -96.7210 -110.3566 -15.3111 -4.4270 0.2839

JOB |

Energies

Energy Value Units
SCF Done: -1162.37488209 Eh
Zero-point correction 0.213693 Eh
Thermal correction to Energy 0.231719 Eh
Thermal correction to Enthalpy 0.232663 Eh
Thermal correction to Gibbs Free Energy 0.164310 Eh
Sum of electronic and zero-point Energies -1162.161189 Eh
Sum of electronic and thermal Energies -1162.143163 Eh
Sum of electronic and thermal Enthalpies -1162.142219 Eh
Sum of electronic and thermal Free Energies -1162.210572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2570 -1.2151 0.0798 1.2445

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7141 -98.8874 -110.0970 -14.1217 -6.6799 1.7923

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