GENERAL INFO

Title: 000084609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 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: -1144.44863207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4510 -2.6634 -0.2778 3.0457

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7074 -116.3201 -119.5062 2.0429 -3.1760 3.9629

JOB |

Energies

Energy Value Units
SCF Done: -1144.44860749 Eh
Zero-point correction 0.243567 Eh
Thermal correction to Energy 0.260253 Eh
Thermal correction to Enthalpy 0.261197 Eh
Thermal correction to Gibbs Free Energy 0.196879 Eh
Sum of electronic and zero-point Energies -1144.205041 Eh
Sum of electronic and thermal Energies -1144.188354 Eh
Sum of electronic and thermal Enthalpies -1144.187410 Eh
Sum of electronic and thermal Free Energies -1144.251729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8971 2.9059 0.1684 3.0459

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3822 -114.0339 -120.7573 -2.2933 2.0954 -3.5952

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