GENERAL INFO

Title: isocarbophos_CONF62_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387679
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H16NO4PS
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: -1524.39996259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7254 -0.2785 1.1138 4.8629

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0267 -107.7180 -122.9296 3.1118 1.6528 1.4003

JOB |

Energies

Energy Value Units
SCF Done: -1524.39996259 Eh
Zero-point correction 0.266757 Eh
Thermal correction to Energy 0.286374 Eh
Thermal correction to Enthalpy 0.287318 Eh
Thermal correction to Gibbs Free Energy 0.217326 Eh
Sum of electronic and zero-point Energies -1524.133206 Eh
Sum of electronic and thermal Energies -1524.113589 Eh
Sum of electronic and thermal Enthalpies -1524.112645 Eh
Sum of electronic and thermal Free Energies -1524.182636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7254 -0.2785 1.1138 4.8629

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0267 -107.7180 -122.9296 3.1118 1.6528 1.4003

JOB |

Energies

Energy Value Units
SCF Done: -1524.39996259 Eh

Energy Value Units
HF -1524.3999626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7254 -0.2785 1.1138 4.8629

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0267 -107.7180 -122.9296 3.1118 1.6528 1.4003

JOB |

Energies

Energy Value Units
SCF Done: -1524.39996259 Eh

Energy Value Units
HF -1524.3999626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7254 -0.2785 1.1138 4.8629

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0267 -107.7180 -122.9296 3.1118 1.6528 1.4003

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1524.49260638 Eh

Energy Value Units
HF -1524.4926064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7196 -0.3466 0.9097 4.8190

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0157 -107.8180 -121.9097 2.9869 1.5969 1.4817

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