GENERAL INFO

Title: 000154706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 N 2 O 2 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: -1274.73240415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3663 -8.7423 -2.4125 9.6737

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3038 -142.1094 -120.3333 7.6936 2.5088 -7.9241

JOB |

Energies

Energy Value Units
SCF Done: -1274.73238790 Eh
Zero-point correction 0.261665 Eh
Thermal correction to Energy 0.280756 Eh
Thermal correction to Enthalpy 0.281700 Eh
Thermal correction to Gibbs Free Energy 0.211587 Eh
Sum of electronic and zero-point Energies -1274.470723 Eh
Sum of electronic and thermal Energies -1274.451632 Eh
Sum of electronic and thermal Enthalpies -1274.450688 Eh
Sum of electronic and thermal Free Energies -1274.520801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3195 8.3250 3.6417 9.6740

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9954 -134.9819 -125.2340 -8.1565 -3.1744 -11.8024

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