GENERAL INFO

Title: 000137346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 5 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: -1368.97016255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3585 -0.1748 -0.4229 4.3825

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9662 -149.7532 -140.1828 12.3106 4.6368 -2.0105

JOB |

Energies

Energy Value Units
SCF Done: -1368.97014031 Eh
Zero-point correction 0.360267 Eh
Thermal correction to Energy 0.383814 Eh
Thermal correction to Enthalpy 0.384758 Eh
Thermal correction to Gibbs Free Energy 0.302418 Eh
Sum of electronic and zero-point Energies -1368.609873 Eh
Sum of electronic and thermal Energies -1368.586327 Eh
Sum of electronic and thermal Enthalpies -1368.585382 Eh
Sum of electronic and thermal Free Energies -1368.667722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3516 -0.3662 0.3635 4.3821

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8654 -149.5808 -139.9153 -13.3551 0.5623 -1.3656

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