GENERAL INFO

Title: 000067218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1580.61673682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2572 -3.2148 2.1196 5.0435

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9474 -141.7601 -177.7127 -3.3070 9.3346 2.6220

JOB |

Energies

Energy Value Units
SCF Done: -1580.61670643 Eh
Zero-point correction 0.346488 Eh
Thermal correction to Energy 0.370951 Eh
Thermal correction to Enthalpy 0.371895 Eh
Thermal correction to Gibbs Free Energy 0.290995 Eh
Sum of electronic and zero-point Energies -1580.270218 Eh
Sum of electronic and thermal Energies -1580.245756 Eh
Sum of electronic and thermal Enthalpies -1580.244811 Eh
Sum of electronic and thermal Free Energies -1580.325712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4431 -3.0687 -2.0407 5.0435

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8217 -141.3757 -177.2313 1.1383 8.9223 -2.2456

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