GENERAL INFO

Title: /36 36_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474683
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H21BNO2S
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: -1249.54805425 Eh

Spin

S^2

S**2 before annihilation = 0.7580

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5786 5.8298 1.8768 11.3692

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1364 -127.5089 -123.7097 -13.6704 -2.3486 -0.5355

JOB |

Energies

Energy Value Units
SCF Done: -1249.54805425 Eh
Zero-point correction 0.343551 Eh
Thermal correction to Energy 0.365627 Eh
Thermal correction to Enthalpy 0.366571 Eh
Thermal correction to Gibbs Free Energy 0.288014 Eh
Sum of electronic and zero-point Energies -1249.204503 Eh
Sum of electronic and thermal Energies -1249.182427 Eh
Sum of electronic and thermal Enthalpies -1249.181483 Eh
Sum of electronic and thermal Free Energies -1249.260040 Eh

Spin

S^2

S**2 before annihilation = 0.7580

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5786 5.8298 1.8768 11.3692

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1364 -127.5090 -123.7097 -13.6705 -2.3486 -0.5355

JOB |

Energies

Energy Value Units
SCF Done: -1250.61094452 Eh

Energy Value Units
HF -1250.6109445 Eh

Spin

S^2

S**2 before annihilation = 0.7578

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7242 5.9433 1.7551 11.5310

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0013 -128.1445 -123.9852 -14.7135 -2.0175 -0.3985

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