GENERAL INFO

Title: 000077419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 N 2 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: -1616.51766036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5308 0.0553 -0.3657 7.5399

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6636 -133.3489 -171.8366 -7.1669 -7.5310 7.6811

JOB |

Energies

Energy Value Units
SCF Done: -1616.51763640 Eh
Zero-point correction 0.320430 Eh
Thermal correction to Energy 0.344938 Eh
Thermal correction to Enthalpy 0.345882 Eh
Thermal correction to Gibbs Free Energy 0.262057 Eh
Sum of electronic and zero-point Energies -1616.197207 Eh
Sum of electronic and thermal Energies -1616.172698 Eh
Sum of electronic and thermal Enthalpies -1616.171754 Eh
Sum of electronic and thermal Free Energies -1616.255580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1360 -4.3135 -0.7745 7.5403

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1727 -151.0484 -173.2671 -18.6711 -2.1413 -1.2107

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