GENERAL INFO

Title: 000147081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 2 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: -1203.41362367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9077 -0.3531 -2.8549 3.0164

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4347 -112.6640 -125.8763 7.9054 3.0964 -4.3605

JOB |

Energies

Energy Value Units
SCF Done: -1203.41358789 Eh
Zero-point correction 0.335587 Eh
Thermal correction to Energy 0.358449 Eh
Thermal correction to Enthalpy 0.359393 Eh
Thermal correction to Gibbs Free Energy 0.278596 Eh
Sum of electronic and zero-point Energies -1203.078001 Eh
Sum of electronic and thermal Energies -1203.055139 Eh
Sum of electronic and thermal Enthalpies -1203.054194 Eh
Sum of electronic and thermal Free Energies -1203.134992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7500 0.1956 -2.9151 3.0164

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9226 -112.6588 -126.0765 7.2515 -2.7987 3.9398

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