GENERAL INFO

Title: 000066586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 O 4 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: -1634.12335079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.2389 -3.1081 3.8305

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2075 -114.8221 -135.9242 0.0016 0.0025 -4.5979

JOB |

Energies

Energy Value Units
SCF Done: -1634.12334479 Eh
Zero-point correction 0.185575 Eh
Thermal correction to Energy 0.202632 Eh
Thermal correction to Enthalpy 0.203576 Eh
Thermal correction to Gibbs Free Energy 0.139881 Eh
Sum of electronic and zero-point Energies -1633.937770 Eh
Sum of electronic and thermal Energies -1633.920713 Eh
Sum of electronic and thermal Enthalpies -1633.919769 Eh
Sum of electronic and thermal Free Energies -1633.983464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -2.1164 -3.1927 3.8305

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2079 -114.4672 -135.7360 0.0010 0.0007 -3.5721

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