GENERAL INFO

Title: 000208621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 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: -1465.27773003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3497 -7.8328 4.7896 9.4770

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6074 -158.1942 -146.3041 -43.2319 -7.0797 6.1004

JOB |

Energies

Energy Value Units
SCF Done: -1465.27773776 Eh
Zero-point correction 0.307660 Eh
Thermal correction to Energy 0.330164 Eh
Thermal correction to Enthalpy 0.331108 Eh
Thermal correction to Gibbs Free Energy 0.252831 Eh
Sum of electronic and zero-point Energies -1464.970077 Eh
Sum of electronic and thermal Energies -1464.947574 Eh
Sum of electronic and thermal Enthalpies -1464.946630 Eh
Sum of electronic and thermal Free Energies -1465.024907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4468 7.7020 -4.9504 9.4770

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1155 -156.1736 -146.6060 41.9422 6.8643 5.6952

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