GENERAL INFO

Title: 000252843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O4S
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: -1087.49643038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4429 1.1404 3.7895 8.4296

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2305 -99.3770 -98.4094 -5.9593 0.6719 2.1419

JOB |

Energies

Energy Value Units
SCF Done: -1087.49639514 Eh
Zero-point correction 0.225290 Eh
Thermal correction to Energy 0.242238 Eh
Thermal correction to Enthalpy 0.243182 Eh
Thermal correction to Gibbs Free Energy 0.177456 Eh
Sum of electronic and zero-point Energies -1087.271105 Eh
Sum of electronic and thermal Energies -1087.254157 Eh
Sum of electronic and thermal Enthalpies -1087.253213 Eh
Sum of electronic and thermal Free Energies -1087.318939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8706 -0.3421 -3.0001 8.4299

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7589 -97.0350 -99.7337 1.2485 2.7593 -2.7415

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