GENERAL INFO

Title: 000264058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167221
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: -1068.36164623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9990 1.6505 -2.4336 3.5556

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2995 -96.4540 -114.6065 -10.4388 10.6286 4.7615

JOB |

Energies

Energy Value Units
SCF Done: -1068.36162825 Eh
Zero-point correction 0.233453 Eh
Thermal correction to Energy 0.247952 Eh
Thermal correction to Enthalpy 0.248896 Eh
Thermal correction to Gibbs Free Energy 0.189726 Eh
Sum of electronic and zero-point Energies -1068.128175 Eh
Sum of electronic and thermal Energies -1068.113676 Eh
Sum of electronic and thermal Enthalpies -1068.112732 Eh
Sum of electronic and thermal Free Energies -1068.171902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7042 -1.1352 -2.9071 3.5559

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2762 -95.5611 -118.6364 -7.0849 -9.6812 -1.3026

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