GENERAL INFO

Title: 000139906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -1218.36822634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1056 0.2584 -0.1430 5.1141

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6563 -92.0005 -91.9167 0.1377 0.2352 -0.0116

JOB |

Energies

Energy Value Units
SCF Done: -1218.36823642 Eh
Zero-point correction 0.261093 Eh
Thermal correction to Energy 0.276451 Eh
Thermal correction to Enthalpy 0.277395 Eh
Thermal correction to Gibbs Free Energy 0.220212 Eh
Sum of electronic and zero-point Energies -1218.107144 Eh
Sum of electronic and thermal Energies -1218.091786 Eh
Sum of electronic and thermal Enthalpies -1218.090842 Eh
Sum of electronic and thermal Free Energies -1218.148025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1142 0.0092 0.0190 5.1143

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9342 -91.9377 -92.0170 0.0104 -0.0153 0.0070

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