GENERAL INFO

Title: 000076831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 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: -1389.78226774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5186 -1.4683 -1.0808 1.8955

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4964 -137.7820 -140.8242 -23.8187 -8.7795 2.1137

JOB |

Energies

Energy Value Units
SCF Done: -1389.78225218 Eh
Zero-point correction 0.243379 Eh
Thermal correction to Energy 0.262598 Eh
Thermal correction to Enthalpy 0.263542 Eh
Thermal correction to Gibbs Free Energy 0.194283 Eh
Sum of electronic and zero-point Energies -1389.538873 Eh
Sum of electronic and thermal Energies -1389.519654 Eh
Sum of electronic and thermal Enthalpies -1389.518710 Eh
Sum of electronic and thermal Free Energies -1389.587969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5019 1.2892 -1.2967 1.8962

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9795 -138.8208 -139.3193 -21.4878 12.4037 -3.0396

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