GENERAL INFO

Title: 000237624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17N3S2
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: -1655.19375407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 2.9409 0.0019 2.9409

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5042 -141.3965 -140.8991 0.0008 -0.0003 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -1655.19375407 Eh
Zero-point correction 0.307660 Eh
Thermal correction to Energy 0.329351 Eh
Thermal correction to Enthalpy 0.330295 Eh
Thermal correction to Gibbs Free Energy 0.250917 Eh
Sum of electronic and zero-point Energies -1654.886094 Eh
Sum of electronic and thermal Energies -1654.864403 Eh
Sum of electronic and thermal Enthalpies -1654.863459 Eh
Sum of electronic and thermal Free Energies -1654.942837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.9409 -0.0011 2.9409

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5042 -141.1922 -140.8991 -0.0001 -0.0004 0.0055

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