GENERAL INFO

Title: 000153086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 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: -1465.74001457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9427 4.9750 0.6188 11.1351

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8907 -137.8658 -150.1666 -6.9516 13.9249 -2.5426

JOB |

Energies

Energy Value Units
SCF Done: -1465.74000642 Eh
Zero-point correction 0.254837 Eh
Thermal correction to Energy 0.275436 Eh
Thermal correction to Enthalpy 0.276380 Eh
Thermal correction to Gibbs Free Energy 0.205146 Eh
Sum of electronic and zero-point Energies -1465.485170 Eh
Sum of electronic and thermal Energies -1465.464571 Eh
Sum of electronic and thermal Enthalpies -1465.463626 Eh
Sum of electronic and thermal Free Energies -1465.534860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9084 -4.8723 1.4381 11.1348

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4958 -137.2289 -151.4760 -10.0059 -11.8988 0.8504

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