GENERAL INFO

Title: 000284798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16N2O4S
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: -1578.38512665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5292 -4.8956 -3.2259 8.7752

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.9124 -159.8803 -150.6838 -34.3676 1.4583 -8.7531

JOB |

Energies

Energy Value Units
SCF Done: -1578.38514314 Eh
Zero-point correction 0.314691 Eh
Thermal correction to Energy 0.338058 Eh
Thermal correction to Enthalpy 0.339002 Eh
Thermal correction to Gibbs Free Energy 0.258682 Eh
Sum of electronic and zero-point Energies -1578.070453 Eh
Sum of electronic and thermal Energies -1578.047086 Eh
Sum of electronic and thermal Enthalpies -1578.046141 Eh
Sum of electronic and thermal Free Energies -1578.126461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7456 2.9553 4.7708 8.7747

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.0968 -158.2287 -157.2637 38.7360 8.6352 -9.7280

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