GENERAL INFO

Title: 000078556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 O 5 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: -1161.27185337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9007 -0.5933 3.2551 4.4002

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4356 -95.9659 -106.1865 -3.6115 25.5955 -0.9201

JOB |

Energies

Energy Value Units
SCF Done: -1161.27185609 Eh
Zero-point correction 0.205435 Eh
Thermal correction to Energy 0.222786 Eh
Thermal correction to Enthalpy 0.223730 Eh
Thermal correction to Gibbs Free Energy 0.159008 Eh
Sum of electronic and zero-point Energies -1161.066421 Eh
Sum of electronic and thermal Energies -1161.049070 Eh
Sum of electronic and thermal Enthalpies -1161.048126 Eh
Sum of electronic and thermal Free Energies -1161.112848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7669 0.5217 3.3812 4.4000

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0400 -96.1008 -107.3528 -2.3219 -24.4007 0.9689

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