GENERAL INFO

Title: 000217089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17N2O2PS4
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: -2583.40219152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6738 0.7786 -3.1620 3.3254

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4714 -156.1401 -151.5927 -12.2921 2.4381 5.9749

JOB |

Energies

Energy Value Units
SCF Done: -2583.40214043 Eh
Zero-point correction 0.263089 Eh
Thermal correction to Energy 0.288073 Eh
Thermal correction to Enthalpy 0.289017 Eh
Thermal correction to Gibbs Free Energy 0.202249 Eh
Sum of electronic and zero-point Energies -2583.139051 Eh
Sum of electronic and thermal Energies -2583.114067 Eh
Sum of electronic and thermal Enthalpies -2583.113123 Eh
Sum of electronic and thermal Free Energies -2583.199892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7637 1.1562 -3.0224 3.3249

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8853 -146.4344 -156.7199 -11.4386 -11.0286 -1.7222

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