GENERAL INFO

Title: 000050566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 5 O 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: -1481.13946338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1523 1.0013 -3.5373 5.5459

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2160 -140.3311 -153.3912 0.0946 -11.3341 0.7370

JOB |

Energies

Energy Value Units
SCF Done: -1481.13942749 Eh
Zero-point correction 0.361433 Eh
Thermal correction to Energy 0.386515 Eh
Thermal correction to Enthalpy 0.387460 Eh
Thermal correction to Gibbs Free Energy 0.302419 Eh
Sum of electronic and zero-point Energies -1480.777995 Eh
Sum of electronic and thermal Energies -1480.752912 Eh
Sum of electronic and thermal Enthalpies -1480.751968 Eh
Sum of electronic and thermal Free Energies -1480.837009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6980 -1.6536 -3.7870 5.5453

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5553 -140.7353 -152.7332 1.0995 12.2818 2.2530

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