GENERAL INFO

Title: 000107814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1165.45174489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0384 0.8337 0.0247 0.8349

Quadrupole moment

XX YY ZZ XY XZ YZ
13.3786 -96.5285 -129.8644 0.5727 -0.5135 -1.2257

JOB |

Energies

Energy Value Units
SCF Done: -1165.45174098 Eh
Zero-point correction 0.320207 Eh
Thermal correction to Energy 0.339603 Eh
Thermal correction to Enthalpy 0.340547 Eh
Thermal correction to Gibbs Free Energy 0.272326 Eh
Sum of electronic and zero-point Energies -1165.131534 Eh
Sum of electronic and thermal Energies -1165.112138 Eh
Sum of electronic and thermal Enthalpies -1165.111194 Eh
Sum of electronic and thermal Free Energies -1165.179415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -0.2005 -0.0055 0.2006

Quadrupole moment

XX YY ZZ XY XZ YZ
13.3831 -96.6229 -129.9116 0.0021 -0.0087 0.0020

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