GENERAL INFO

Title: 000099397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 3 P 1 S 1
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: -1252.80360295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0540 0.0345 -1.3166 1.3181

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8235 -136.5708 -105.0901 0.3884 0.3573 -0.1907

JOB |

Energies

Energy Value Units
SCF Done: -1252.80356964 Eh
Zero-point correction 0.194414 Eh
Thermal correction to Energy 0.211744 Eh
Thermal correction to Enthalpy 0.212688 Eh
Thermal correction to Gibbs Free Energy 0.145698 Eh
Sum of electronic and zero-point Energies -1252.609156 Eh
Sum of electronic and thermal Energies -1252.591826 Eh
Sum of electronic and thermal Enthalpies -1252.590881 Eh
Sum of electronic and thermal Free Energies -1252.657872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0252 -0.0741 -1.3165 1.3189

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6742 -135.7192 -104.3245 -0.2485 -0.2535 0.0576

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