GENERAL INFO

Title: 000058130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1429.82428338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3005 2.2729 -0.1767 6.7003

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0325 -135.5186 -152.4846 -17.7677 -1.5358 2.0850

JOB |

Energies

Energy Value Units
SCF Done: -1429.82422592 Eh
Zero-point correction 0.278671 Eh
Thermal correction to Energy 0.299316 Eh
Thermal correction to Enthalpy 0.300261 Eh
Thermal correction to Gibbs Free Energy 0.227187 Eh
Sum of electronic and zero-point Energies -1429.545555 Eh
Sum of electronic and thermal Energies -1429.524910 Eh
Sum of electronic and thermal Enthalpies -1429.523965 Eh
Sum of electronic and thermal Free Energies -1429.597039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6707 0.6306 0.0372 6.7005

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9330 -127.8738 -152.5136 10.2258 -1.1868 -2.2456

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