GENERAL INFO

Title: prosulfocarb_CONF47_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369295
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: -1074.58234375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0623 -0.4932 -1.6270 2.6727

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7012 -108.4291 -115.4221 1.7313 0.3908 -2.5064

JOB |

Energies

Energy Value Units
SCF Done: -1074.58234375 Eh
Zero-point correction 0.326533 Eh
Thermal correction to Energy 0.345173 Eh
Thermal correction to Enthalpy 0.346118 Eh
Thermal correction to Gibbs Free Energy 0.276444 Eh
Sum of electronic and zero-point Energies -1074.255811 Eh
Sum of electronic and thermal Energies -1074.237170 Eh
Sum of electronic and thermal Enthalpies -1074.236226 Eh
Sum of electronic and thermal Free Energies -1074.305900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0623 -0.4932 -1.6270 2.6727

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7012 -108.4291 -115.4221 1.7313 0.3908 -2.5064

JOB |

Energies

Energy Value Units
SCF Done: -1074.58234375 Eh

Energy Value Units
HF -1074.5823438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0623 -0.4932 -1.6270 2.6727

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7012 -108.4291 -115.4221 1.7313 0.3908 -2.5064

JOB |

Energies

Energy Value Units
SCF Done: -1074.58234375 Eh

Energy Value Units
HF -1074.5823438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0623 -0.4932 -1.6270 2.6727

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7012 -108.4291 -115.4221 1.7313 0.3908 -2.5064

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1074.63335746 Eh

Energy Value Units
HF -1074.6333575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0514 -0.5157 -1.5879 2.6449

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8481 -108.3233 -115.1134 1.6673 0.2570 -2.4580

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