GENERAL INFO

Title: isocarbophos_CONF41_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387681
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: -1524.40191084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0328 0.9567 -0.9559 5.2113

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1326 -114.1399 -117.6295 -1.8431 7.2939 4.0555

JOB |

Energies

Energy Value Units
SCF Done: -1524.40191084 Eh
Zero-point correction 0.266609 Eh
Thermal correction to Energy 0.286256 Eh
Thermal correction to Enthalpy 0.287200 Eh
Thermal correction to Gibbs Free Energy 0.217338 Eh
Sum of electronic and zero-point Energies -1524.135301 Eh
Sum of electronic and thermal Energies -1524.115655 Eh
Sum of electronic and thermal Enthalpies -1524.114711 Eh
Sum of electronic and thermal Free Energies -1524.184573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0328 0.9567 -0.9559 5.2113

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1326 -114.1399 -117.6295 -1.8431 7.2939 4.0555

JOB |

Energies

Energy Value Units
SCF Done: -1524.40191084 Eh

Energy Value Units
HF -1524.4019108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0328 0.9567 -0.9559 5.2113

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1326 -114.1399 -117.6295 -1.8431 7.2939 4.0555

JOB |

Energies

Energy Value Units
SCF Done: -1524.40191084 Eh

Energy Value Units
HF -1524.4019108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0328 0.9567 -0.9559 5.2113

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1326 -114.1399 -117.6295 -1.8431 7.2939 4.0555

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1524.49311349 Eh

Energy Value Units
HF -1524.4931135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9711 0.7601 -0.9601 5.1197

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7862 -113.6177 -117.1942 -1.4516 6.9195 3.8137

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