GENERAL INFO

Title: 000244996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23N5S
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: -1484.36203097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1795 -1.4158 2.6202 4.3565

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6856 -156.6120 -163.1435 1.7353 1.2728 -0.9575

JOB |

Energies

Energy Value Units
SCF Done: -1484.36192389 Eh
Zero-point correction 0.401546 Eh
Thermal correction to Energy 0.425967 Eh
Thermal correction to Enthalpy 0.426911 Eh
Thermal correction to Gibbs Free Energy 0.345507 Eh
Sum of electronic and zero-point Energies -1483.960378 Eh
Sum of electronic and thermal Energies -1483.935957 Eh
Sum of electronic and thermal Enthalpies -1483.935013 Eh
Sum of electronic and thermal Free Energies -1484.016417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1462 -1.8441 2.3840 4.3569

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3987 -156.4495 -163.2785 1.1814 1.2756 -0.0211

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