GENERAL INFO

Title: 000260527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NOS
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: -1068.34676266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1823 1.1870 -3.5607 4.3417

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5102 -101.5525 -109.0582 0.4775 1.5592 1.1353

JOB |

Energies

Energy Value Units
SCF Done: -1068.34677087 Eh
Zero-point correction 0.230137 Eh
Thermal correction to Energy 0.245648 Eh
Thermal correction to Enthalpy 0.246593 Eh
Thermal correction to Gibbs Free Energy 0.185679 Eh
Sum of electronic and zero-point Energies -1068.116634 Eh
Sum of electronic and thermal Energies -1068.101122 Eh
Sum of electronic and thermal Enthalpies -1068.100178 Eh
Sum of electronic and thermal Free Energies -1068.161092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1723 2.2941 2.9787 4.3422

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9705 -106.1996 -105.1028 -1.2077 -0.1161 -4.3505

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