GENERAL INFO

Title: 000086915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 2 O 2 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: -1389.51294534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5835 -0.5802 -2.2954 2.8484

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4697 -103.3725 -111.3668 -12.4178 -10.2778 -0.4734

JOB |

Energies

Energy Value Units
SCF Done: -1389.51293166 Eh
Zero-point correction 0.260944 Eh
Thermal correction to Energy 0.280564 Eh
Thermal correction to Enthalpy 0.281508 Eh
Thermal correction to Gibbs Free Energy 0.211940 Eh
Sum of electronic and zero-point Energies -1389.251987 Eh
Sum of electronic and thermal Energies -1389.232368 Eh
Sum of electronic and thermal Enthalpies -1389.231424 Eh
Sum of electronic and thermal Free Energies -1389.300992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6534 1.7169 1.5595 2.8484

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9167 -109.1502 -108.4702 15.3218 0.6713 -3.3782

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