GENERAL INFO

Title: 000090559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 O 6 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: -1785.65132148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0100 -1.4311 0.0305 1.4315

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7640 -143.3851 -138.3147 -0.0960 -1.9956 0.0583

JOB |

Energies

Energy Value Units
SCF Done: -1785.65132086 Eh
Zero-point correction 0.215312 Eh
Thermal correction to Energy 0.235423 Eh
Thermal correction to Enthalpy 0.236367 Eh
Thermal correction to Gibbs Free Energy 0.164455 Eh
Sum of electronic and zero-point Energies -1785.436009 Eh
Sum of electronic and thermal Energies -1785.415898 Eh
Sum of electronic and thermal Enthalpies -1785.414954 Eh
Sum of electronic and thermal Free Energies -1785.486866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0064 -1.4316 -0.0029 1.4316

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6022 -142.6353 -138.4772 -0.0170 -2.3107 -0.0095

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