GENERAL INFO

Title: 000005453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -1138.54133054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8364 0.3194 -2.7566 2.8984

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5395 -74.2255 -90.8835 -1.3850 1.7782 -2.6473

JOB |

Energies

Energy Value Units
SCF Done: -1138.54133272 Eh
Zero-point correction 0.179481 Eh
Thermal correction to Energy 0.192465 Eh
Thermal correction to Enthalpy 0.193409 Eh
Thermal correction to Gibbs Free Energy 0.138629 Eh
Sum of electronic and zero-point Energies -1138.361852 Eh
Sum of electronic and thermal Energies -1138.348867 Eh
Sum of electronic and thermal Enthalpies -1138.347923 Eh
Sum of electronic and thermal Free Energies -1138.402704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8430 0.5073 -2.7264 2.8985

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3620 -74.8541 -89.3144 0.3960 3.4954 -2.3124

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