GENERAL INFO

Title: /15 15_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474208
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H13B2N4O2
Calculation type: Geometry optimization TS
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -769.101452064 Eh

Spin

S^2

S**2 before annihilation = 0.7806

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9935 -4.7049 -0.3893 10.1573

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1358 -95.7174 -97.9010 -0.1077 -6.5738 -6.2017

JOB |

Energies

Energy Value Units
SCF Done: -769.101452064 Eh
Zero-point correction 0.231924 Eh
Thermal correction to Energy 0.248062 Eh
Thermal correction to Enthalpy 0.249006 Eh
Thermal correction to Gibbs Free Energy 0.186068 Eh
Sum of electronic and zero-point Energies -768.869528 Eh
Sum of electronic and thermal Energies -768.853391 Eh
Sum of electronic and thermal Enthalpies -768.852446 Eh
Sum of electronic and thermal Free Energies -768.915384 Eh

Spin

S^2

S**2 before annihilation = 0.7806

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9935 -4.7049 -0.3893 10.1573

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1358 -95.7175 -97.9010 -0.1077 -6.5738 -6.2017

JOB |

Energies

Energy Value Units
SCF Done: -769.946213154 Eh

Energy Value Units
HF -769.9462132 Eh

Spin

S^2

S**2 before annihilation = 0.7802

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0442 -4.5958 -0.3891 10.1524

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8447 -96.2451 -98.8145 -0.7756 -6.9035 -6.1270

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