GENERAL INFO

Title: 000234497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2OS
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: -1161.69988399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1008 2.3530 -0.0117 3.1544

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1859 -106.8969 -125.9355 -8.4229 -0.9173 -0.1194

JOB |

Energies

Energy Value Units
SCF Done: -1161.69990080 Eh
Zero-point correction 0.255671 Eh
Thermal correction to Energy 0.272423 Eh
Thermal correction to Enthalpy 0.273367 Eh
Thermal correction to Gibbs Free Energy 0.210047 Eh
Sum of electronic and zero-point Energies -1161.444230 Eh
Sum of electronic and thermal Energies -1161.427478 Eh
Sum of electronic and thermal Enthalpies -1161.426534 Eh
Sum of electronic and thermal Free Energies -1161.489854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0022 -2.4374 0.0118 3.1543

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8150 -106.7543 -125.9627 8.9071 -0.0525 -0.0187

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