GENERAL INFO

Title: 000178612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 N 2 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: -1160.92907795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9515 4.2107 3.9243 5.8340

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4636 -84.1263 -89.3211 -2.4694 -1.3293 -7.1313

JOB |

Energies

Energy Value Units
SCF Done: -1160.92911549 Eh
Zero-point correction 0.214894 Eh
Thermal correction to Energy 0.229122 Eh
Thermal correction to Enthalpy 0.230066 Eh
Thermal correction to Gibbs Free Energy 0.174070 Eh
Sum of electronic and zero-point Energies -1160.714221 Eh
Sum of electronic and thermal Energies -1160.699993 Eh
Sum of electronic and thermal Enthalpies -1160.699049 Eh
Sum of electronic and thermal Free Energies -1160.755046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4320 0.0389 2.1288 5.8343

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5461 -73.8574 -83.4250 0.1062 5.7935 -0.0192

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