GENERAL INFO

Title: 000198917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -1197.43121066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9524 -3.1317 1.4040 5.2345

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5535 -129.0664 -115.4428 -18.6105 -3.9229 5.0548

JOB |

Energies

Energy Value Units
SCF Done: -1197.43124042 Eh
Zero-point correction 0.229032 Eh
Thermal correction to Energy 0.245497 Eh
Thermal correction to Enthalpy 0.246441 Eh
Thermal correction to Gibbs Free Energy 0.184945 Eh
Sum of electronic and zero-point Energies -1197.202208 Eh
Sum of electronic and thermal Energies -1197.185743 Eh
Sum of electronic and thermal Enthalpies -1197.184799 Eh
Sum of electronic and thermal Free Energies -1197.246296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3693 1.7390 2.2982 5.2342

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9378 -116.3740 -120.9030 -19.9232 -4.7154 -6.5775

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