GENERAL INFO

Title: 2i
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323625
Program: Gaussian 16 ES64L-G16RevA.03
Author: Kiriakidi, Sofia
Formula: C10H11NO2S
Calculation type: Geometry optimization Minimum
Method(s): UM06
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: -989.942665407 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -989.942665407 Eh

Energy Value Units
HF -989.9426654 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3106 1.2132 -4.2283 5.5055

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1948 -90.1714 -81.0365 -2.0125 8.1639 0.7688

JOB |

Energies

Energy Value Units
SCF Done: -989.942665407 Eh
Zero-point correction 0.190281 Eh
Thermal correction to Energy 0.204130 Eh
Thermal correction to Enthalpy 0.205074 Eh
Thermal correction to Gibbs Free Energy 0.148534 Eh
Sum of electronic and zero-point Energies -989.752385 Eh
Sum of electronic and thermal Energies -989.738535 Eh
Sum of electronic and thermal Enthalpies -989.737591 Eh
Sum of electronic and thermal Free Energies -989.794131 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3106 1.2132 -4.2283 5.5055

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1949 -90.1714 -81.0366 -2.0125 8.1639 0.7688

JOB |

Energies

Energy Value Units
SCF Done: -989.942665407 Eh

Energy Value Units
HF -989.9426654 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -989.942665407 Eh

Energy Value Units
HF -989.9426654 Eh

Spin

S^2

S**2 before annihilation = -0.0000

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