GENERAL INFO

Title: 000005090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 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: -1353.70050566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2076 -4.4136 -0.1352 4.4205

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.0618 -122.6637 -126.9411 -4.8173 -1.4620 0.0252

JOB |

Energies

Energy Value Units
SCF Done: -1353.70048789 Eh
Zero-point correction 0.264424 Eh
Thermal correction to Energy 0.283130 Eh
Thermal correction to Enthalpy 0.284074 Eh
Thermal correction to Gibbs Free Energy 0.216095 Eh
Sum of electronic and zero-point Energies -1353.436064 Eh
Sum of electronic and thermal Energies -1353.417358 Eh
Sum of electronic and thermal Enthalpies -1353.416414 Eh
Sum of electronic and thermal Free Energies -1353.484393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3433 4.4003 -0.2537 4.4210

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.9418 -123.1151 -126.9361 -5.6436 1.4778 -0.0912

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