GENERAL INFO

Title: isocarbophos_CONF73_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387677
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: -1524.40004337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9032 0.6824 0.8981 6.9948

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0367 -109.0504 -121.2111 -6.4670 0.1550 1.2377

JOB |

Energies

Energy Value Units
SCF Done: -1524.40004337 Eh
Zero-point correction 0.266568 Eh
Thermal correction to Energy 0.286217 Eh
Thermal correction to Enthalpy 0.287161 Eh
Thermal correction to Gibbs Free Energy 0.217216 Eh
Sum of electronic and zero-point Energies -1524.133476 Eh
Sum of electronic and thermal Energies -1524.113826 Eh
Sum of electronic and thermal Enthalpies -1524.112882 Eh
Sum of electronic and thermal Free Energies -1524.182827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9032 0.6824 0.8981 6.9948

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0367 -109.0504 -121.2111 -6.4670 0.1550 1.2377

JOB |

Energies

Energy Value Units
SCF Done: -1524.40004337 Eh

Energy Value Units
HF -1524.4000434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9032 0.6824 0.8981 6.9948

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0367 -109.0504 -121.2111 -6.4670 0.1550 1.2377

JOB |

Energies

Energy Value Units
SCF Done: -1524.40004337 Eh

Energy Value Units
HF -1524.4000434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9032 0.6824 0.8981 6.9948

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0367 -109.0504 -121.2111 -6.4670 0.1550 1.2377

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1524.49226004 Eh

Energy Value Units
HF -1524.49226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6787 0.5390 0.7421 6.7414

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9338 -108.9628 -120.4420 -5.7401 0.3739 1.2770

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