GENERAL INFO

Title: 000182274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 O 5 S 2
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: -1521.03880556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2059 0.7318 -1.7211 5.5316

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8641 -114.2009 -118.6003 16.5234 -24.1150 1.6551

JOB |

Energies

Energy Value Units
SCF Done: -1521.03878637 Eh
Zero-point correction 0.197620 Eh
Thermal correction to Energy 0.216643 Eh
Thermal correction to Enthalpy 0.217587 Eh
Thermal correction to Gibbs Free Energy 0.146507 Eh
Sum of electronic and zero-point Energies -1520.841166 Eh
Sum of electronic and thermal Energies -1520.822144 Eh
Sum of electronic and thermal Enthalpies -1520.821199 Eh
Sum of electronic and thermal Free Energies -1520.892279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3115 1.5300 -0.2127 5.5316

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4117 -115.7255 -114.0712 30.8471 -4.5695 0.2754

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