GENERAL INFO

Title: 3ei
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323619
Program: Gaussian 16 ES64L-G16RevA.03
Author: Kiriakidi, Sofia
Formula: C21H24N2O3S
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

JOB |

Energies

Energy Value Units
SCF Done: -1546.11762095 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1546.11762095 Eh

Energy Value Units
HF -1546.1176209 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9864 4.3313 -8.6947 9.7637

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3885 -162.1324 -167.8736 4.9909 -7.4489 5.4042

JOB |

Energies

Energy Value Units
SCF Done: -1546.11762095 Eh
Zero-point correction 0.414484 Eh
Thermal correction to Energy 0.439763 Eh
Thermal correction to Enthalpy 0.440707 Eh
Thermal correction to Gibbs Free Energy 0.355205 Eh
Sum of electronic and zero-point Energies -1545.703137 Eh
Sum of electronic and thermal Energies -1545.677858 Eh
Sum of electronic and thermal Enthalpies -1545.676914 Eh
Sum of electronic and thermal Free Energies -1545.762415 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9865 4.3313 -8.6946 9.7637

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3882 -162.1324 -167.8736 4.9910 -7.4490 5.4042

JOB |

Energies

Energy Value Units
SCF Done: -1546.11762095 Eh

Energy Value Units
HF -1546.1176209 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1546.11762095 Eh

Energy Value Units
HF -1546.1176209 Eh

Spin

S^2

S**2 before annihilation = -0.0000

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