GENERAL INFO

Title: 000153080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 10 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: -1351.35371056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4725 4.1261 1.4114 8.6519

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1216 -129.3784 -139.7492 1.4193 11.7559 -1.8175

JOB |

Energies

Energy Value Units
SCF Done: -1351.35367786 Eh
Zero-point correction 0.223342 Eh
Thermal correction to Energy 0.241148 Eh
Thermal correction to Enthalpy 0.242092 Eh
Thermal correction to Gibbs Free Energy 0.177105 Eh
Sum of electronic and zero-point Energies -1351.130336 Eh
Sum of electronic and thermal Energies -1351.112530 Eh
Sum of electronic and thermal Enthalpies -1351.111586 Eh
Sum of electronic and thermal Free Energies -1351.176573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5111 4.0352 1.4682 8.6519

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0589 -129.0612 -139.9987 -0.3829 11.1909 -1.7217

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