GENERAL INFO

Title: 000004164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 1 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: -1181.57173762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9598 -1.1475 0.2386 1.5149

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4736 -113.0966 -116.7370 5.7434 -2.4916 1.5690

JOB |

Energies

Energy Value Units
SCF Done: -1181.57173896 Eh
Zero-point correction 0.243765 Eh
Thermal correction to Energy 0.260184 Eh
Thermal correction to Enthalpy 0.261128 Eh
Thermal correction to Gibbs Free Energy 0.198257 Eh
Sum of electronic and zero-point Energies -1181.327974 Eh
Sum of electronic and thermal Energies -1181.311555 Eh
Sum of electronic and thermal Enthalpies -1181.310611 Eh
Sum of electronic and thermal Free Energies -1181.373482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0475 -1.0894 0.1042 1.5149

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3512 -112.5054 -116.3053 6.5663 -1.5336 1.8596

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