GENERAL INFO

Title: 000179886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 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: -1352.53846131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7020 -0.7913 3.0190 7.3931

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0428 -122.4161 -141.0689 2.8624 -21.2333 -3.7270

JOB |

Energies

Energy Value Units
SCF Done: -1352.53854053 Eh
Zero-point correction 0.245769 Eh
Thermal correction to Energy 0.263759 Eh
Thermal correction to Enthalpy 0.264704 Eh
Thermal correction to Gibbs Free Energy 0.199305 Eh
Sum of electronic and zero-point Energies -1352.292771 Eh
Sum of electronic and thermal Energies -1352.274781 Eh
Sum of electronic and thermal Enthalpies -1352.273837 Eh
Sum of electronic and thermal Free Energies -1352.339236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7666 0.9774 -2.8108 7.3920

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6864 -120.3874 -141.6424 -4.7174 17.8520 -0.3748

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