GENERAL INFO

Title: 000095186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 N 1 O 1 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: -1259.75020726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3447 -0.5584 2.5768 2.9597

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9121 -122.1100 -138.3855 1.4528 -5.5500 2.5008

JOB |

Energies

Energy Value Units
SCF Done: -1259.75015443 Eh
Zero-point correction 0.281760 Eh
Thermal correction to Energy 0.301039 Eh
Thermal correction to Enthalpy 0.301983 Eh
Thermal correction to Gibbs Free Energy 0.232508 Eh
Sum of electronic and zero-point Energies -1259.468395 Eh
Sum of electronic and thermal Energies -1259.449115 Eh
Sum of electronic and thermal Enthalpies -1259.448171 Eh
Sum of electronic and thermal Free Energies -1259.517646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5125 -0.0371 -2.5436 2.9595

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5402 -121.5923 -137.2631 -0.0689 -5.9480 0.2031

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