GENERAL INFO

Title: 000014411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 3 O 1 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: -1334.72127464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4036 -2.6727 -1.6221 3.9436

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8554 -142.9196 -141.8892 -5.3135 -7.4711 -2.9569

JOB |

Energies

Energy Value Units
SCF Done: -1334.72117899 Eh
Zero-point correction 0.355217 Eh
Thermal correction to Energy 0.377608 Eh
Thermal correction to Enthalpy 0.378553 Eh
Thermal correction to Gibbs Free Energy 0.300470 Eh
Sum of electronic and zero-point Energies -1334.365962 Eh
Sum of electronic and thermal Energies -1334.343571 Eh
Sum of electronic and thermal Enthalpies -1334.342626 Eh
Sum of electronic and thermal Free Energies -1334.420709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4691 -1.4259 1.2172 3.9433

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8477 -135.5905 -140.1204 10.1588 -9.1484 -1.5466

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