GENERAL INFO

Title: 000288473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H6O2S
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: -1008.52577406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5926 0.0000 0.0004 0.5926

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9090 -103.2028 -95.1741 0.0001 0.0066 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -1008.52577406 Eh
Zero-point correction 0.143256 Eh
Thermal correction to Energy 0.154327 Eh
Thermal correction to Enthalpy 0.155271 Eh
Thermal correction to Gibbs Free Energy 0.105844 Eh
Sum of electronic and zero-point Energies -1008.382518 Eh
Sum of electronic and thermal Energies -1008.371447 Eh
Sum of electronic and thermal Enthalpies -1008.370503 Eh
Sum of electronic and thermal Free Energies -1008.419930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5926 0.0000 0.0003 0.5926

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5401 -103.2027 -95.1741 0.0000 -0.0122 -0.0009

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