GENERAL INFO

Title: 000058295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35459
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: -1259.55812487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0633 0.7940 -1.1008 1.7242

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8332 -140.3434 -133.2770 -11.6497 0.9714 5.7014

JOB |

Energies

Energy Value Units
SCF Done: -1259.55824317 Eh
Zero-point correction 0.351379 Eh
Thermal correction to Energy 0.372338 Eh
Thermal correction to Enthalpy 0.373282 Eh
Thermal correction to Gibbs Free Energy 0.300292 Eh
Sum of electronic and zero-point Energies -1259.206864 Eh
Sum of electronic and thermal Energies -1259.185906 Eh
Sum of electronic and thermal Enthalpies -1259.184961 Eh
Sum of electronic and thermal Free Energies -1259.257951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0618 0.7583 1.1269 1.7240

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7598 -138.8515 -133.7420 11.9040 1.6844 -6.1660

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