GENERAL INFO

Title: 000010646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1204.27794301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9951 -0.5100 0.6517 4.0799

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5920 -122.5279 -136.8249 0.4558 2.4137 -0.8926

JOB |

Energies

Energy Value Units
SCF Done: -1204.27786558 Eh
Zero-point correction 0.337999 Eh
Thermal correction to Energy 0.356316 Eh
Thermal correction to Enthalpy 0.357261 Eh
Thermal correction to Gibbs Free Energy 0.289175 Eh
Sum of electronic and zero-point Energies -1203.939867 Eh
Sum of electronic and thermal Energies -1203.921549 Eh
Sum of electronic and thermal Enthalpies -1203.920605 Eh
Sum of electronic and thermal Free Energies -1203.988691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6142 -1.8260 -0.4969 4.0796

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9058 -122.2292 -136.6786 -0.6878 2.4721 -1.1042

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