GENERAL INFO

Title: Cyanophos_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388621
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H10NO3PS
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: -1369.24026149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4825 -2.1093 0.4888 4.9780

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4112 -98.6417 -103.0982 -4.4620 4.3500 -3.5886

JOB |

Energies

Energy Value Units
SCF Done: -1369.24026149 Eh
Zero-point correction 0.182063 Eh
Thermal correction to Energy 0.198085 Eh
Thermal correction to Enthalpy 0.199029 Eh
Thermal correction to Gibbs Free Energy 0.135965 Eh
Sum of electronic and zero-point Energies -1369.058198 Eh
Sum of electronic and thermal Energies -1369.042177 Eh
Sum of electronic and thermal Enthalpies -1369.041233 Eh
Sum of electronic and thermal Free Energies -1369.104296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4825 -2.1093 0.4888 4.9780

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4112 -98.6417 -103.0982 -4.4620 4.3500 -3.5886

JOB |

Energies

Energy Value Units
SCF Done: -1369.24026149 Eh

Energy Value Units
HF -1369.2402615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4825 -2.1093 0.4888 4.9780

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4112 -98.6417 -103.0982 -4.4620 4.3500 -3.5886

JOB |

Energies

Energy Value Units
SCF Done: -1369.24026149 Eh

Energy Value Units
HF -1369.2402615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4825 -2.1093 0.4888 4.9780

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4112 -98.6417 -103.0982 -4.4620 4.3500 -3.5886

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1369.32643369 Eh

Energy Value Units
HF -1369.3264337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5594 -2.1836 0.2227 5.0602

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8018 -98.0580 -102.1501 -4.6550 4.0492 -3.4237

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