GENERAL INFO

Title: 000068575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1548.90943679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4575 -1.4600 4.2669 10.4777

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.4586 -157.3875 -163.2926 2.7937 15.1381 5.8348

JOB |

Energies

Energy Value Units
SCF Done: -1548.90943059 Eh
Zero-point correction 0.396124 Eh
Thermal correction to Energy 0.422380 Eh
Thermal correction to Enthalpy 0.423324 Eh
Thermal correction to Gibbs Free Energy 0.338342 Eh
Sum of electronic and zero-point Energies -1548.513306 Eh
Sum of electronic and thermal Energies -1548.487051 Eh
Sum of electronic and thermal Enthalpies -1548.486106 Eh
Sum of electronic and thermal Free Energies -1548.571088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5450 1.7910 -3.9343 10.4782

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.3423 -158.8403 -160.7390 -2.7540 -12.4498 5.8753

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