GENERAL INFO

Title: 000179889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -1315.65848204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9152 0.9074 1.1702 7.0720

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1134 -121.4212 -131.1485 4.3980 10.3978 -3.8159

JOB |

Energies

Energy Value Units
SCF Done: -1315.65841135 Eh
Zero-point correction 0.259516 Eh
Thermal correction to Energy 0.279047 Eh
Thermal correction to Enthalpy 0.279991 Eh
Thermal correction to Gibbs Free Energy 0.209087 Eh
Sum of electronic and zero-point Energies -1315.398895 Eh
Sum of electronic and thermal Energies -1315.379365 Eh
Sum of electronic and thermal Enthalpies -1315.378420 Eh
Sum of electronic and thermal Free Energies -1315.449324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9289 -0.6299 -1.2631 7.0712

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6513 -120.1943 -131.9394 -1.4518 -9.7062 -1.0954

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