GENERAL INFO

Title: 000233126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17NO3S
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: -1449.18968698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8882 0.1700 -4.1423 5.0526

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8044 -146.1827 -154.0443 0.2705 0.6125 -9.1988

JOB |

Energies

Energy Value Units
SCF Done: -1449.18969881 Eh
Zero-point correction 0.318088 Eh
Thermal correction to Energy 0.339803 Eh
Thermal correction to Enthalpy 0.340747 Eh
Thermal correction to Gibbs Free Energy 0.266441 Eh
Sum of electronic and zero-point Energies -1448.871611 Eh
Sum of electronic and thermal Energies -1448.849896 Eh
Sum of electronic and thermal Enthalpies -1448.848952 Eh
Sum of electronic and thermal Free Energies -1448.923258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8259 0.9961 4.0682 5.0525

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8921 -145.1027 -152.6367 -6.7560 -2.9234 -8.9633

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