GENERAL INFO

Title: 000086167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 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: -1029.10276969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9886 1.2051 1.0788 5.2442

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9748 -90.7801 -101.3882 -3.4885 4.3466 -7.8932

JOB |

Energies

Energy Value Units
SCF Done: -1029.10272789 Eh
Zero-point correction 0.205254 Eh
Thermal correction to Energy 0.217965 Eh
Thermal correction to Enthalpy 0.218909 Eh
Thermal correction to Gibbs Free Energy 0.164432 Eh
Sum of electronic and zero-point Energies -1028.897474 Eh
Sum of electronic and thermal Energies -1028.884763 Eh
Sum of electronic and thermal Enthalpies -1028.883819 Eh
Sum of electronic and thermal Free Energies -1028.938296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0411 -0.1168 -1.4431 5.2449

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8201 -86.8973 -104.9647 4.7728 -2.5267 3.2134

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