GENERAL INFO

Title: /19 19_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474310
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H15BN5O
Calculation type: Geometry optimization Minimum
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: -725.063693720 Eh

Spin

S^2

S**2 before annihilation = 0.7807

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6247 -2.7561 0.1173 10.9770

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6791 -96.5442 -87.6761 -11.8005 1.0309 2.2652

JOB |

Energies

Energy Value Units
SCF Done: -725.063693720 Eh
Zero-point correction 0.254028 Eh
Thermal correction to Energy 0.270848 Eh
Thermal correction to Enthalpy 0.271792 Eh
Thermal correction to Gibbs Free Energy 0.205253 Eh
Sum of electronic and zero-point Energies -724.809665 Eh
Sum of electronic and thermal Energies -724.792846 Eh
Sum of electronic and thermal Enthalpies -724.791902 Eh
Sum of electronic and thermal Free Energies -724.858440 Eh

Spin

S^2

S**2 before annihilation = 0.7807

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6247 -2.7561 0.1173 10.9770

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6791 -96.5442 -87.6761 -11.8005 1.0309 2.2652

JOB |

Energies

Energy Value Units
SCF Done: -725.860241281 Eh

Energy Value Units
HF -725.8602413 Eh

Spin

S^2

S**2 before annihilation = 0.7777

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7547 -2.7309 0.1369 11.0968

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3410 -97.0425 -88.3355 -11.8074 1.0203 2.3443

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