GENERAL INFO

Title: 000107980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 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: -1061.30152043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0733 -0.3539 -1.8264 1.8618

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8377 -60.6051 -79.3441 -0.1923 -0.9909 -4.7476

JOB |

Energies

Energy Value Units
SCF Done: -1061.30140892 Eh
Zero-point correction 0.146876 Eh
Thermal correction to Energy 0.158138 Eh
Thermal correction to Enthalpy 0.159082 Eh
Thermal correction to Gibbs Free Energy 0.109304 Eh
Sum of electronic and zero-point Energies -1061.154533 Eh
Sum of electronic and thermal Energies -1061.143271 Eh
Sum of electronic and thermal Enthalpies -1061.142327 Eh
Sum of electronic and thermal Free Energies -1061.192105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0154 -1.2537 1.3767 1.8621

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7867 -69.2461 -69.6600 0.0159 0.0180 9.9680

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