GENERAL INFO

Title: esprocarb_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369539
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H23NOS
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
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: -1113.91089428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7800 0.1113 -1.9589 2.6492

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7759 -115.6887 -121.9792 -1.1438 -0.2253 0.5280

JOB |

Energies

Energy Value Units
SCF Done: -1113.91089428 Eh
Zero-point correction 0.354451 Eh
Thermal correction to Energy 0.374174 Eh
Thermal correction to Enthalpy 0.375119 Eh
Thermal correction to Gibbs Free Energy 0.304271 Eh
Sum of electronic and zero-point Energies -1113.556443 Eh
Sum of electronic and thermal Energies -1113.536720 Eh
Sum of electronic and thermal Enthalpies -1113.535776 Eh
Sum of electronic and thermal Free Energies -1113.606623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7800 0.1113 -1.9589 2.6492

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7758 -115.6887 -121.9792 -1.1438 -0.2253 0.5280

JOB |

Energies

Energy Value Units
SCF Done: -1113.91089428 Eh

Energy Value Units
HF -1113.9108943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7800 0.1113 -1.9589 2.6492

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7759 -115.6887 -121.9792 -1.1438 -0.2253 0.5280

JOB |

Energies

Energy Value Units
SCF Done: -1113.91089428 Eh

Energy Value Units
HF -1113.9108943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7800 0.1113 -1.9589 2.6492

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7759 -115.6887 -121.9792 -1.1438 -0.2253 0.5280

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1113.96386093 Eh

Energy Value Units
HF -1113.9638609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7645 0.0689 -1.9175 2.6067

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8567 -115.6251 -121.6727 -1.1516 -0.0769 0.5224

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