GENERAL INFO

Title: 000227271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O3S
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: -1127.72365702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4420 0.5554 -0.9423 1.1797

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8544 -111.7452 -104.0406 -5.6831 -9.1684 -2.9486

JOB |

Energies

Energy Value Units
SCF Done: -1127.72362833 Eh
Zero-point correction 0.261951 Eh
Thermal correction to Energy 0.280080 Eh
Thermal correction to Enthalpy 0.281025 Eh
Thermal correction to Gibbs Free Energy 0.209418 Eh
Sum of electronic and zero-point Energies -1127.461678 Eh
Sum of electronic and thermal Energies -1127.443548 Eh
Sum of electronic and thermal Enthalpies -1127.442604 Eh
Sum of electronic and thermal Free Energies -1127.514211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3463 1.0548 -0.3975 1.1792

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5988 -104.2875 -112.2901 -7.6142 -7.1926 -2.1012

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