GENERAL INFO

Title: 000236595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O4S
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: -1086.28071217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8455 -0.2102 1.5513 2.4201

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8322 -82.8631 -98.4691 -2.4797 0.5975 4.1666

JOB |

Energies

Energy Value Units
SCF Done: -1086.28065145 Eh
Zero-point correction 0.203329 Eh
Thermal correction to Energy 0.219308 Eh
Thermal correction to Enthalpy 0.220252 Eh
Thermal correction to Gibbs Free Energy 0.156060 Eh
Sum of electronic and zero-point Energies -1086.077323 Eh
Sum of electronic and thermal Energies -1086.061344 Eh
Sum of electronic and thermal Enthalpies -1086.060400 Eh
Sum of electronic and thermal Free Energies -1086.124592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8916 -0.7919 -1.2862 2.4207

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5912 -82.8895 -98.3270 -0.2829 0.4397 -5.2345

Report data Creative Commons License
This HTML file Creative Commons License