GENERAL INFO

Title: 000062432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 N 3 O 1 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: -1292.22686079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6220 0.5473 1.5849 2.3329

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8888 -90.4209 -104.4103 -1.1380 -6.5913 -2.6404

JOB |

Energies

Energy Value Units
SCF Done: -1292.22683015 Eh
Zero-point correction 0.242783 Eh
Thermal correction to Energy 0.258348 Eh
Thermal correction to Enthalpy 0.259292 Eh
Thermal correction to Gibbs Free Energy 0.198469 Eh
Sum of electronic and zero-point Energies -1291.984047 Eh
Sum of electronic and thermal Energies -1291.968482 Eh
Sum of electronic and thermal Enthalpies -1291.967538 Eh
Sum of electronic and thermal Free Energies -1292.028361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5246 0.4884 -1.6975 2.3333

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6955 -90.0441 -103.8314 -1.0823 -6.7939 -0.0244

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