GENERAL INFO

Title: 000034152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 O 1 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: -1127.25512395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0191 0.5791 -0.4015 2.1385

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3344 -115.3730 -114.4441 -2.0123 -0.3984 -6.1714

JOB |

Energies

Energy Value Units
SCF Done: -1127.25513025 Eh
Zero-point correction 0.234440 Eh
Thermal correction to Energy 0.249986 Eh
Thermal correction to Enthalpy 0.250930 Eh
Thermal correction to Gibbs Free Energy 0.188728 Eh
Sum of electronic and zero-point Energies -1127.020691 Eh
Sum of electronic and thermal Energies -1127.005144 Eh
Sum of electronic and thermal Enthalpies -1127.004200 Eh
Sum of electronic and thermal Free Energies -1127.066402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0248 -0.6863 -0.0178 2.1380

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7636 -109.5627 -120.3184 1.2804 1.7662 -2.9722

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