GENERAL INFO

Title: 000073519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 3 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: -1259.57036330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0925 2.0696 0.0802 8.3533

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6573 -128.3936 -143.5118 -2.2321 -0.5323 0.2342

JOB |

Energies

Energy Value Units
SCF Done: -1259.57036049 Eh
Zero-point correction 0.348070 Eh
Thermal correction to Energy 0.370404 Eh
Thermal correction to Enthalpy 0.371348 Eh
Thermal correction to Gibbs Free Energy 0.296369 Eh
Sum of electronic and zero-point Energies -1259.222291 Eh
Sum of electronic and thermal Energies -1259.199956 Eh
Sum of electronic and thermal Enthalpies -1259.199012 Eh
Sum of electronic and thermal Free Energies -1259.273992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0724 -2.1481 0.0089 8.3533

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5462 -129.0322 -143.5205 1.0247 -0.0713 0.0087

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