GENERAL INFO

Title: Monocationic_Conf2_Cyclopropane_TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479129
Program: Gaussian 16 ES64L-G16RevC.01
Author: Potluri, Abhay
Formula: C18H13BrN3OS
Calculation type: Geometry optimization TS
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -3905.15403090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.3104 10.4013 -3.6633 25.7873

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.1162 -88.8015 -140.2974 60.5292 -25.3546 -18.9088

JOB |

Energies

Energy Value Units
SCF Done: -3905.15403090 Eh
Zero-point correction 0.279539 Eh
Thermal correction to Energy 0.297172 Eh
Thermal correction to Enthalpy 0.298116 Eh
Thermal correction to Gibbs Free Energy 0.233553 Eh
Sum of electronic and zero-point Energies -3904.874492 Eh
Sum of electronic and thermal Energies -3904.856859 Eh
Sum of electronic and thermal Enthalpies -3904.855915 Eh
Sum of electronic and thermal Free Energies -3904.920478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.3104 10.4013 -3.6633 25.7873

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.1163 -88.8015 -140.2974 60.5292 -25.3546 -18.9088

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