GENERAL INFO

Title: 000196889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 O 6 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: -1468.48662511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8155 -4.7234 1.0464 5.1674

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9137 -146.0705 -150.7501 23.7595 -2.7707 7.1665

JOB |

Energies

Energy Value Units
SCF Done: -1468.48651575 Eh
Zero-point correction 0.315208 Eh
Thermal correction to Energy 0.337310 Eh
Thermal correction to Enthalpy 0.338254 Eh
Thermal correction to Gibbs Free Energy 0.262285 Eh
Sum of electronic and zero-point Energies -1468.171307 Eh
Sum of electronic and thermal Energies -1468.149206 Eh
Sum of electronic and thermal Enthalpies -1468.148262 Eh
Sum of electronic and thermal Free Energies -1468.224231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8490 -4.8240 0.1314 5.1679

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3734 -149.0931 -147.8938 25.4747 1.3973 6.9989

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