GENERAL INFO

Title: 000110669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1166.21363238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7513 -0.4618 -1.2791 3.0691

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7242 -116.1827 -133.1459 -1.6622 2.2776 3.3139

JOB |

Energies

Energy Value Units
SCF Done: -1166.21362594 Eh
Zero-point correction 0.328714 Eh
Thermal correction to Energy 0.347731 Eh
Thermal correction to Enthalpy 0.348675 Eh
Thermal correction to Gibbs Free Energy 0.281712 Eh
Sum of electronic and zero-point Energies -1165.884912 Eh
Sum of electronic and thermal Energies -1165.865895 Eh
Sum of electronic and thermal Enthalpies -1165.864951 Eh
Sum of electronic and thermal Free Energies -1165.931914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8331 -0.2833 -1.1454 3.0690

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9722 -115.3970 -133.5307 -1.3653 2.3322 1.4228

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