GENERAL INFO

Title: 000295991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17N3S
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: -1219.16425115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1451 0.5728 2.4707 2.5404

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4731 -120.3469 -132.2746 -18.4153 6.0188 7.8261

JOB |

Energies

Energy Value Units
SCF Done: -1219.16420701 Eh
Zero-point correction 0.303793 Eh
Thermal correction to Energy 0.321916 Eh
Thermal correction to Enthalpy 0.322860 Eh
Thermal correction to Gibbs Free Energy 0.255270 Eh
Sum of electronic and zero-point Energies -1218.860414 Eh
Sum of electronic and thermal Energies -1218.842291 Eh
Sum of electronic and thermal Enthalpies -1218.841347 Eh
Sum of electronic and thermal Free Energies -1218.908937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1179 0.6886 -2.4431 2.5411

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0003 -117.0333 -132.5588 19.1333 7.5731 -7.1536

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