GENERAL INFO

Title: 000085541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 14 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: -1506.08480221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6064 1.5325 2.1826 5.3227

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2105 -153.7237 -149.7413 -19.0509 -19.8656 1.2261

JOB |

Energies

Energy Value Units
SCF Done: -1506.08472601 Eh
Zero-point correction 0.290774 Eh
Thermal correction to Energy 0.312741 Eh
Thermal correction to Enthalpy 0.313685 Eh
Thermal correction to Gibbs Free Energy 0.236948 Eh
Sum of electronic and zero-point Energies -1505.793952 Eh
Sum of electronic and thermal Energies -1505.771985 Eh
Sum of electronic and thermal Enthalpies -1505.771041 Eh
Sum of electronic and thermal Free Energies -1505.847778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7609 1.8922 -1.4451 5.3231

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8433 -153.4907 -152.9965 22.8000 -12.2381 0.1338

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