GENERAL INFO

Title: 000263178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167854
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: -1068.37155581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2183 -3.9579 -1.7531 4.8641

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9658 -108.0172 -104.5083 4.1315 0.5481 5.6403

JOB |

Energies

Energy Value Units
SCF Done: -1068.37155202 Eh
Zero-point correction 0.230394 Eh
Thermal correction to Energy 0.245956 Eh
Thermal correction to Enthalpy 0.246900 Eh
Thermal correction to Gibbs Free Energy 0.186535 Eh
Sum of electronic and zero-point Energies -1068.141158 Eh
Sum of electronic and thermal Energies -1068.125596 Eh
Sum of electronic and thermal Enthalpies -1068.124652 Eh
Sum of electronic and thermal Free Energies -1068.185017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3184 3.8517 1.8560 4.8637

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0996 -101.7030 -112.4012 2.2088 1.8453 -1.2516

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