GENERAL INFO

Title: 000056971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 5 O 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: -1633.46679266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7391 3.2299 -0.5022 3.3512

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2015 -141.8548 -183.9655 16.5889 -6.0669 4.0611

JOB |

Energies

Energy Value Units
SCF Done: -1633.46674767 Eh
Zero-point correction 0.402337 Eh
Thermal correction to Energy 0.428316 Eh
Thermal correction to Enthalpy 0.429260 Eh
Thermal correction to Gibbs Free Energy 0.341781 Eh
Sum of electronic and zero-point Energies -1633.064411 Eh
Sum of electronic and thermal Energies -1633.038432 Eh
Sum of electronic and thermal Enthalpies -1633.037487 Eh
Sum of electronic and thermal Free Energies -1633.124967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8093 3.2003 0.5755 3.3509

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3105 -141.4604 -184.7713 -16.1861 -5.8127 -3.0778

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