GENERAL INFO

Title: prosulfocarb_CONF73_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369293
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H21NOS
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: -1074.58224523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8807 1.7607 -0.7028 2.6704

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1892 -114.2113 -110.0941 -0.8333 -1.4164 1.7113

JOB |

Energies

Energy Value Units
SCF Done: -1074.58224523 Eh
Zero-point correction 0.326519 Eh
Thermal correction to Energy 0.345162 Eh
Thermal correction to Enthalpy 0.346106 Eh
Thermal correction to Gibbs Free Energy 0.276422 Eh
Sum of electronic and zero-point Energies -1074.255726 Eh
Sum of electronic and thermal Energies -1074.237084 Eh
Sum of electronic and thermal Enthalpies -1074.236139 Eh
Sum of electronic and thermal Free Energies -1074.305823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8807 1.7607 -0.7028 2.6704

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1892 -114.2113 -110.0941 -0.8333 -1.4164 1.7113

JOB |

Energies

Energy Value Units
SCF Done: -1074.58224523 Eh

Energy Value Units
HF -1074.5822452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8807 1.7607 -0.7028 2.6704

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1892 -114.2113 -110.0941 -0.8333 -1.4164 1.7113

JOB |

Energies

Energy Value Units
SCF Done: -1074.58224523 Eh

Energy Value Units
HF -1074.5822452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8807 1.7607 -0.7028 2.6704

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1892 -114.2113 -110.0941 -0.8333 -1.4164 1.7113

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1074.63327660 Eh

Energy Value Units
HF -1074.6332766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8688 1.7495 -0.6649 2.6449

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3927 -113.9121 -109.9350 -0.7440 -1.4683 1.6103

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