GENERAL INFO

Title: 000079381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -1161.04476402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5713 -2.1858 -5.6412 6.5736

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5506 -116.4245 -105.8921 -8.8214 2.6106 -7.7658

JOB |

Energies

Energy Value Units
SCF Done: -1161.04480324 Eh
Zero-point correction 0.192089 Eh
Thermal correction to Energy 0.207299 Eh
Thermal correction to Enthalpy 0.208243 Eh
Thermal correction to Gibbs Free Energy 0.148218 Eh
Sum of electronic and zero-point Energies -1160.852715 Eh
Sum of electronic and thermal Energies -1160.837504 Eh
Sum of electronic and thermal Enthalpies -1160.836560 Eh
Sum of electronic and thermal Free Energies -1160.896585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0671 -4.9994 -2.9687 6.5738

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4080 -118.4310 -103.4221 -5.8506 5.7375 3.5642

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