GENERAL INFO

Title: 000244997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21N5S
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: -1368.98958103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1917 -2.9953 -0.0015 4.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6537 -142.6052 -144.8171 -4.3088 0.0025 -0.0121

JOB |

Energies

Energy Value Units
SCF Done: -1368.98958397 Eh
Zero-point correction 0.364798 Eh
Thermal correction to Energy 0.385464 Eh
Thermal correction to Enthalpy 0.386409 Eh
Thermal correction to Gibbs Free Energy 0.313274 Eh
Sum of electronic and zero-point Energies -1368.624786 Eh
Sum of electronic and thermal Energies -1368.604120 Eh
Sum of electronic and thermal Enthalpies -1368.603175 Eh
Sum of electronic and thermal Free Energies -1368.676310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1838 3.0038 0.0022 4.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9451 -142.4749 -144.8171 4.3015 0.0003 -0.0111

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