GENERAL INFO

Title: 000280846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: CH7N2OPS
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -965.907912646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6258 0.7782 -2.0006 2.6928

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4549 -50.1013 -54.0178 -2.7897 4.8649 7.7988

JOB |

Energies

Energy Value Units
SCF Done: -965.907921840 Eh
Zero-point correction 0.096256 Eh
Thermal correction to Energy 0.105356 Eh
Thermal correction to Enthalpy 0.106300 Eh
Thermal correction to Gibbs Free Energy 0.062616 Eh
Sum of electronic and zero-point Energies -965.811666 Eh
Sum of electronic and thermal Energies -965.802566 Eh
Sum of electronic and thermal Enthalpies -965.801622 Eh
Sum of electronic and thermal Free Energies -965.845306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5498 -1.8325 1.2207 2.6926

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8844 -56.3368 -48.4977 5.6188 -3.0669 7.1287

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