GENERAL INFO

Title: 000124932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 N 5 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: -1327.24362300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6063 3.3933 0.7083 5.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1787 -140.2473 -143.6211 37.8586 6.7257 3.6083

JOB |

Energies

Energy Value Units
SCF Done: -1327.24363691 Eh
Zero-point correction 0.286558 Eh
Thermal correction to Energy 0.307164 Eh
Thermal correction to Enthalpy 0.308108 Eh
Thermal correction to Gibbs Free Energy 0.234053 Eh
Sum of electronic and zero-point Energies -1326.957079 Eh
Sum of electronic and thermal Energies -1326.936473 Eh
Sum of electronic and thermal Enthalpies -1326.935529 Eh
Sum of electronic and thermal Free Energies -1327.009584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6915 -3.3719 0.1692 5.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0093 -140.5664 -144.6214 39.6206 -1.1774 -2.7333

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