GENERAL INFO

Title: 000246463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21N5S
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: -1330.92612473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9958 -2.8884 -0.3582 4.1768

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1621 -137.9782 -140.1382 -5.4308 -3.3301 -0.3637

JOB |

Energies

Energy Value Units
SCF Done: -1330.92610469 Eh
Zero-point correction 0.355856 Eh
Thermal correction to Energy 0.376805 Eh
Thermal correction to Enthalpy 0.377749 Eh
Thermal correction to Gibbs Free Energy 0.303590 Eh
Sum of electronic and zero-point Energies -1330.570249 Eh
Sum of electronic and thermal Energies -1330.549300 Eh
Sum of electronic and thermal Enthalpies -1330.548356 Eh
Sum of electronic and thermal Free Energies -1330.622515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0030 2.9015 -0.0599 4.1762

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9386 -137.8957 -139.9622 6.1505 2.7731 -0.6374

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