GENERAL INFO

Title: 000001784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 17 N 1 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: -1487.39454542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6867 -0.2103 -2.5557 2.6546

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4090 -139.6320 -159.5743 -3.7316 8.8972 -2.4481

JOB |

Energies

Energy Value Units
SCF Done: -1487.39447720 Eh
Zero-point correction 0.324055 Eh
Thermal correction to Energy 0.347315 Eh
Thermal correction to Enthalpy 0.348260 Eh
Thermal correction to Gibbs Free Energy 0.269670 Eh
Sum of electronic and zero-point Energies -1487.070422 Eh
Sum of electronic and thermal Energies -1487.047162 Eh
Sum of electronic and thermal Enthalpies -1487.046218 Eh
Sum of electronic and thermal Free Energies -1487.124807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7393 0.7040 2.4506 2.6547

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6454 -139.7115 -159.2263 6.7152 6.2508 -4.3062

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