GENERAL INFO

Title: 000023696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 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: -1339.59921078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3116 -3.8750 1.9676 4.5395

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8233 -143.1925 -144.0075 1.3872 -4.8847 6.4777

JOB |

Energies

Energy Value Units
SCF Done: -1339.59911939 Eh
Zero-point correction 0.374178 Eh
Thermal correction to Energy 0.397847 Eh
Thermal correction to Enthalpy 0.398791 Eh
Thermal correction to Gibbs Free Energy 0.317306 Eh
Sum of electronic and zero-point Energies -1339.224941 Eh
Sum of electronic and thermal Energies -1339.201272 Eh
Sum of electronic and thermal Enthalpies -1339.200328 Eh
Sum of electronic and thermal Free Energies -1339.281813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9027 4.0977 1.7304 4.5387

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7591 -142.7732 -143.1423 3.6054 5.1775 -5.7640

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