GENERAL INFO

Title: isocarbophos_CONF64_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387678
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: -1524.40020612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6046 -0.1815 1.1987 4.7615

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5443 -107.1757 -122.8584 3.1521 1.4212 0.7999

JOB |

Energies

Energy Value Units
SCF Done: -1524.40020612 Eh
Zero-point correction 0.266777 Eh
Thermal correction to Energy 0.286375 Eh
Thermal correction to Enthalpy 0.287320 Eh
Thermal correction to Gibbs Free Energy 0.217443 Eh
Sum of electronic and zero-point Energies -1524.133429 Eh
Sum of electronic and thermal Energies -1524.113831 Eh
Sum of electronic and thermal Enthalpies -1524.112886 Eh
Sum of electronic and thermal Free Energies -1524.182764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6046 -0.1815 1.1987 4.7615

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5443 -107.1757 -122.8584 3.1521 1.4212 0.7999

JOB |

Energies

Energy Value Units
SCF Done: -1524.40020612 Eh

Energy Value Units
HF -1524.4002061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6046 -0.1815 1.1987 4.7615

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5443 -107.1757 -122.8584 3.1521 1.4212 0.7999

JOB |

Energies

Energy Value Units
SCF Done: -1524.40020612 Eh

Energy Value Units
HF -1524.4002061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6046 -0.1815 1.1987 4.7615

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5443 -107.1757 -122.8584 3.1521 1.4212 0.7999

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1524.49278536 Eh

Energy Value Units
HF -1524.4927854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6149 -0.2605 1.0188 4.7332

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4819 -107.2966 -121.8905 3.0220 1.3806 0.9060

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