GENERAL INFO

Title: 000162673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1390.77140357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9080 -0.7905 2.0098 6.2904

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0940 -123.1170 -138.1506 -2.1138 -14.2134 -1.2328

JOB |

Energies

Energy Value Units
SCF Done: -1390.77140986 Eh
Zero-point correction 0.262307 Eh
Thermal correction to Energy 0.283682 Eh
Thermal correction to Enthalpy 0.284626 Eh
Thermal correction to Gibbs Free Energy 0.211075 Eh
Sum of electronic and zero-point Energies -1390.509103 Eh
Sum of electronic and thermal Energies -1390.487728 Eh
Sum of electronic and thermal Enthalpies -1390.486784 Eh
Sum of electronic and thermal Free Energies -1390.560335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9828 0.5571 -1.8613 6.2904

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7626 -122.9665 -138.9485 1.2973 14.6944 -0.9971

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