GENERAL INFO

Title: 000114640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 O 2 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: -971.605239420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3105 4.0145 0.0085 4.0265

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9573 -87.2309 -93.5619 2.7314 -0.0115 0.0258

JOB |

Energies

Energy Value Units
SCF Done: -971.605251145 Eh
Zero-point correction 0.156821 Eh
Thermal correction to Energy 0.169071 Eh
Thermal correction to Enthalpy 0.170015 Eh
Thermal correction to Gibbs Free Energy 0.116005 Eh
Sum of electronic and zero-point Energies -971.448431 Eh
Sum of electronic and thermal Energies -971.436180 Eh
Sum of electronic and thermal Enthalpies -971.435236 Eh
Sum of electronic and thermal Free Energies -971.489246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1506 4.0236 0.0004 4.0264

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8792 -86.8240 -93.5621 2.8505 0.0007 0.0164

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