GENERAL INFO

Title: 000059251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 17 N 1 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: -1562.42340680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1551 -3.6579 3.4552 5.0342

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0540 -147.1093 -191.6519 -7.0844 5.9923 -4.0205

JOB |

Energies

Energy Value Units
SCF Done: -1562.42339525 Eh
Zero-point correction 0.325665 Eh
Thermal correction to Energy 0.348761 Eh
Thermal correction to Enthalpy 0.349705 Eh
Thermal correction to Gibbs Free Energy 0.272745 Eh
Sum of electronic and zero-point Energies -1562.097730 Eh
Sum of electronic and thermal Energies -1562.074634 Eh
Sum of electronic and thermal Enthalpies -1562.073690 Eh
Sum of electronic and thermal Free Energies -1562.150650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2843 3.0238 -4.0139 5.0334

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6574 -149.8767 -188.6895 6.0539 -5.1490 -11.1701

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