GENERAL INFO

Title: 000004766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 O 5 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: -1504.95007902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0465 -4.1881 7.6195 8.6948

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4261 -126.5100 -156.0572 4.9355 8.1066 16.8129

JOB |

Energies

Energy Value Units
SCF Done: -1504.95007714 Eh
Zero-point correction 0.280992 Eh
Thermal correction to Energy 0.302745 Eh
Thermal correction to Enthalpy 0.303689 Eh
Thermal correction to Gibbs Free Energy 0.229845 Eh
Sum of electronic and zero-point Energies -1504.669085 Eh
Sum of electronic and thermal Energies -1504.647332 Eh
Sum of electronic and thermal Enthalpies -1504.646388 Eh
Sum of electronic and thermal Free Energies -1504.720232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2090 4.4161 7.1569 8.6949

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0607 -135.0606 -149.8274 13.0209 -13.8480 -13.9686

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