GENERAL INFO

Title: 000080836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 N 2 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: -1730.95399736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0600 -7.8637 3.3653 8.6190

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9802 -160.5588 -192.4434 -27.0224 15.0922 4.7918

JOB |

Energies

Energy Value Units
SCF Done: -1730.95406360 Eh
Zero-point correction 0.353296 Eh
Thermal correction to Energy 0.379293 Eh
Thermal correction to Enthalpy 0.380237 Eh
Thermal correction to Gibbs Free Energy 0.297396 Eh
Sum of electronic and zero-point Energies -1730.600768 Eh
Sum of electronic and thermal Energies -1730.574771 Eh
Sum of electronic and thermal Enthalpies -1730.573827 Eh
Sum of electronic and thermal Free Energies -1730.656668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3134 7.9897 -2.9534 8.6187

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9500 -157.6215 -192.8406 25.6319 -12.2323 6.9142

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