GENERAL INFO

Title: 000158908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 O 9 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: -1729.43965302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7308 9.8890 -4.1410 11.3516

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8036 -178.0195 -162.6104 34.7212 0.1623 5.8688

JOB |

Energies

Energy Value Units
SCF Done: -1729.43968789 Eh
Zero-point correction 0.285689 Eh
Thermal correction to Energy 0.310580 Eh
Thermal correction to Enthalpy 0.311525 Eh
Thermal correction to Gibbs Free Energy 0.229497 Eh
Sum of electronic and zero-point Energies -1729.153999 Eh
Sum of electronic and thermal Energies -1729.129108 Eh
Sum of electronic and thermal Enthalpies -1729.128163 Eh
Sum of electronic and thermal Free Energies -1729.210191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3481 10.2835 2.0516 11.3519

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6644 -182.6896 -160.6177 -37.2193 5.8790 -3.2724

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