GENERAL INFO

Title: 000131863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -1278.77127539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1567 1.2958 -3.5413 6.3884

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9152 -148.0968 -121.8086 8.4573 17.1874 4.7874

JOB |

Energies

Energy Value Units
SCF Done: -1278.77114489 Eh
Zero-point correction 0.277436 Eh
Thermal correction to Energy 0.296282 Eh
Thermal correction to Enthalpy 0.297226 Eh
Thermal correction to Gibbs Free Energy 0.227097 Eh
Sum of electronic and zero-point Energies -1278.493708 Eh
Sum of electronic and thermal Energies -1278.474863 Eh
Sum of electronic and thermal Enthalpies -1278.473919 Eh
Sum of electronic and thermal Free Energies -1278.544048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0065 -1.0282 -3.8326 6.3884

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3659 -144.1236 -124.8865 12.3262 -13.7905 -10.3408

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