GENERAL INFO

Title: 000187451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: -1179.12750434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5538 0.3894 0.5477 5.5943

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3609 -86.2070 -85.6774 2.8760 0.3285 0.6277

JOB |

Energies

Energy Value Units
SCF Done: -1179.12753720 Eh
Zero-point correction 0.234929 Eh
Thermal correction to Energy 0.248455 Eh
Thermal correction to Enthalpy 0.249399 Eh
Thermal correction to Gibbs Free Energy 0.196134 Eh
Sum of electronic and zero-point Energies -1178.892608 Eh
Sum of electronic and thermal Energies -1178.879082 Eh
Sum of electronic and thermal Enthalpies -1178.878138 Eh
Sum of electronic and thermal Free Energies -1178.931403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5592 0.0601 -0.6268 5.5948

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5787 -86.2060 -85.5784 -1.9662 1.0711 -0.5319

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