GENERAL INFO

Title: 000149247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 N 2 O 3 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: -1542.56793607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0136 -0.7473 2.5891 4.0427

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.1620 -147.3849 -167.0044 -16.2944 -6.4273 -6.2716

JOB |

Energies

Energy Value Units
SCF Done: -1542.56793342 Eh
Zero-point correction 0.340057 Eh
Thermal correction to Energy 0.364345 Eh
Thermal correction to Enthalpy 0.365289 Eh
Thermal correction to Gibbs Free Energy 0.280663 Eh
Sum of electronic and zero-point Energies -1542.227877 Eh
Sum of electronic and thermal Energies -1542.203589 Eh
Sum of electronic and thermal Enthalpies -1542.202644 Eh
Sum of electronic and thermal Free Energies -1542.287270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0614 -0.9182 -2.4754 4.0426

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.0549 -150.3277 -169.7233 22.4895 -9.7576 3.4345

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