GENERAL INFO

Title: 000053709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 O 3 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: -1318.00111059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8023 1.1423 -2.9663 3.2783

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0655 -134.5458 -134.4282 12.7482 -5.2467 6.8645

JOB |

Energies

Energy Value Units
SCF Done: -1318.00118004 Eh
Zero-point correction 0.291451 Eh
Thermal correction to Energy 0.311857 Eh
Thermal correction to Enthalpy 0.312801 Eh
Thermal correction to Gibbs Free Energy 0.239043 Eh
Sum of electronic and zero-point Energies -1317.709729 Eh
Sum of electronic and thermal Energies -1317.689323 Eh
Sum of electronic and thermal Enthalpies -1317.688379 Eh
Sum of electronic and thermal Free Energies -1317.762138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8301 2.3416 2.1392 3.2784

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6381 -140.3667 -129.4032 -13.4674 0.6088 -4.0412

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