GENERAL INFO

Title: 000298551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17N3OS
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: -1370.36849286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8819 -3.1341 0.0008 4.2577

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3456 -123.6513 -154.5590 1.4084 0.0067 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1370.36849474 Eh
Zero-point correction 0.313484 Eh
Thermal correction to Energy 0.334712 Eh
Thermal correction to Enthalpy 0.335656 Eh
Thermal correction to Gibbs Free Energy 0.261669 Eh
Sum of electronic and zero-point Energies -1370.055011 Eh
Sum of electronic and thermal Energies -1370.033783 Eh
Sum of electronic and thermal Enthalpies -1370.032839 Eh
Sum of electronic and thermal Free Energies -1370.106826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7728 -3.2308 0.0008 4.2575

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5339 -124.2961 -154.5594 0.8695 0.0075 0.0012

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