GENERAL INFO

Title: disfavored_regioisomeric_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305661
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C11H13N3O4
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -891.667320855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3495 3.2981 -3.9305 8.9633

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4530 -98.0542 -109.6950 -11.2112 -1.7514 2.0147

JOB |

Energies

Energy Value Units
SCF Done: -891.667320855 Eh
Zero-point correction 0.244506 Eh
Thermal correction to Energy 0.259913 Eh
Thermal correction to Enthalpy 0.260857 Eh
Thermal correction to Gibbs Free Energy 0.203710 Eh
Sum of electronic and zero-point Energies -891.422815 Eh
Sum of electronic and thermal Energies -891.407408 Eh
Sum of electronic and thermal Enthalpies -891.406464 Eh
Sum of electronic and thermal Free Energies -891.463611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3495 3.2981 -3.9305 8.9633

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4530 -98.0542 -109.6950 -11.2112 -1.7514 2.0147

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