GENERAL INFO

Title: 000113917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 3 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: -1297.59575071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3768 -2.6279 -2.1524 7.2251

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1001 -141.0582 -145.2619 22.0886 -9.2561 -0.7902

JOB |

Energies

Energy Value Units
SCF Done: -1297.59572743 Eh
Zero-point correction 0.355232 Eh
Thermal correction to Energy 0.377418 Eh
Thermal correction to Enthalpy 0.378362 Eh
Thermal correction to Gibbs Free Energy 0.302884 Eh
Sum of electronic and zero-point Energies -1297.240495 Eh
Sum of electronic and thermal Energies -1297.218309 Eh
Sum of electronic and thermal Enthalpies -1297.217365 Eh
Sum of electronic and thermal Free Energies -1297.292843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8807 -5.7139 -2.1214 7.2255

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0647 -169.5601 -145.0299 19.9299 -8.1606 5.0086

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