GENERAL INFO

Title: isocarbophos_CONF42_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387680
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: -1524.40171510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0455 1.0194 0.9958 5.2429

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0244 -115.3260 -117.3160 2.3101 7.7681 -3.6538

JOB |

Energies

Energy Value Units
SCF Done: -1524.40171510 Eh
Zero-point correction 0.266637 Eh
Thermal correction to Energy 0.286272 Eh
Thermal correction to Enthalpy 0.287217 Eh
Thermal correction to Gibbs Free Energy 0.217326 Eh
Sum of electronic and zero-point Energies -1524.135078 Eh
Sum of electronic and thermal Energies -1524.115443 Eh
Sum of electronic and thermal Enthalpies -1524.114498 Eh
Sum of electronic and thermal Free Energies -1524.184390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0455 1.0194 0.9958 5.2429

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0244 -115.3260 -117.3160 2.3101 7.7681 -3.6538

JOB |

Energies

Energy Value Units
SCF Done: -1524.40171510 Eh

Energy Value Units
HF -1524.4017151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0455 1.0194 0.9958 5.2429

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0244 -115.3260 -117.3160 2.3101 7.7681 -3.6538

JOB |

Energies

Energy Value Units
SCF Done: -1524.40171510 Eh

Energy Value Units
HF -1524.4017151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0455 1.0194 0.9958 5.2429

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0244 -115.3260 -117.3160 2.3101 7.7681 -3.6538

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1524.49296725 Eh

Energy Value Units
HF -1524.4929673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9739 0.8198 1.0318 5.1455

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7421 -114.7221 -116.8914 1.8886 7.3724 -3.4808

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