GENERAL INFO

Title: 000181944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1355.77605762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0680 -1.8392 -0.7798 1.9988

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8127 -151.3157 -132.5999 -4.2260 -7.3253 -0.7940

JOB |

Energies

Energy Value Units
SCF Done: -1355.77603488 Eh
Zero-point correction 0.362157 Eh
Thermal correction to Energy 0.385117 Eh
Thermal correction to Enthalpy 0.386061 Eh
Thermal correction to Gibbs Free Energy 0.308096 Eh
Sum of electronic and zero-point Energies -1355.413877 Eh
Sum of electronic and thermal Energies -1355.390918 Eh
Sum of electronic and thermal Enthalpies -1355.389974 Eh
Sum of electronic and thermal Free Energies -1355.467938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1187 -1.9921 -0.1145 1.9989

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6350 -149.4013 -136.0308 -8.8206 -2.1263 4.5511

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