GENERAL INFO

Title: 000027074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1 O 2 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: -1300.47708025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8411 0.6629 -2.9613 3.5494

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5675 -129.0390 -142.0634 -13.0270 10.0666 -2.4015

JOB |

Energies

Energy Value Units
SCF Done: -1300.47705819 Eh
Zero-point correction 0.346982 Eh
Thermal correction to Energy 0.369567 Eh
Thermal correction to Enthalpy 0.370511 Eh
Thermal correction to Gibbs Free Energy 0.289501 Eh
Sum of electronic and zero-point Energies -1300.130076 Eh
Sum of electronic and thermal Energies -1300.107491 Eh
Sum of electronic and thermal Enthalpies -1300.106547 Eh
Sum of electronic and thermal Free Energies -1300.187557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6464 -1.2211 2.8973 3.5491

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7003 -135.1071 -141.7513 9.5873 -10.6071 0.1223

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