GENERAL INFO

Title: 000170055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -1087.28472312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1229 1.4534 -4.8445 6.5253

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6103 -97.1255 -99.4977 4.8332 -19.2278 5.9577

JOB |

Energies

Energy Value Units
SCF Done: -1087.28469261 Eh
Zero-point correction 0.222104 Eh
Thermal correction to Energy 0.239669 Eh
Thermal correction to Enthalpy 0.240613 Eh
Thermal correction to Gibbs Free Energy 0.177083 Eh
Sum of electronic and zero-point Energies -1087.062588 Eh
Sum of electronic and thermal Energies -1087.045023 Eh
Sum of electronic and thermal Enthalpies -1087.044079 Eh
Sum of electronic and thermal Free Energies -1087.107609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1354 1.9008 4.6765 6.5257

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7310 -98.2235 -98.0585 -5.8872 -17.5109 -6.1485

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