GENERAL INFO

Title: Oxamyl_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388132
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H13N3O3S
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: -1062.90489160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4913 -4.2184 1.9676 6.4683

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7553 -84.1186 -95.6297 13.4563 12.1204 -3.2170

JOB |

Energies

Energy Value Units
SCF Done: -1062.90489160 Eh
Zero-point correction 0.211165 Eh
Thermal correction to Energy 0.228556 Eh
Thermal correction to Enthalpy 0.229500 Eh
Thermal correction to Gibbs Free Energy 0.163285 Eh
Sum of electronic and zero-point Energies -1062.693726 Eh
Sum of electronic and thermal Energies -1062.676335 Eh
Sum of electronic and thermal Enthalpies -1062.675391 Eh
Sum of electronic and thermal Free Energies -1062.741606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4913 -4.2184 1.9676 6.4683

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7553 -84.1186 -95.6297 13.4563 12.1204 -3.2170

JOB |

Energies

Energy Value Units
SCF Done: -1062.90489160 Eh

Energy Value Units
HF -1062.9048916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4913 -4.2185 1.9676 6.4683

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7553 -84.1186 -95.6297 13.4563 12.1204 -3.2170

JOB |

Energies

Energy Value Units
SCF Done: -1062.90489160 Eh

Energy Value Units
HF -1062.9048916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4913 -4.2185 1.9676 6.4683

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7553 -84.1186 -95.6297 13.4563 12.1204 -3.2170

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1062.95868547 Eh

Energy Value Units
HF -1062.9586855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4305 -4.0724 1.9480 6.3253

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9453 -83.7896 -95.2439 13.0279 11.8359 -3.1407

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