GENERAL INFO

Title: 000007926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 2 O 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: -1387.33818189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2441 1.4564 0.1559 2.6798

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2194 -92.6425 -113.9003 0.0214 3.2693 1.0630

JOB |

Energies

Energy Value Units
SCF Done: -1387.33817227 Eh
Zero-point correction 0.232285 Eh
Thermal correction to Energy 0.251225 Eh
Thermal correction to Enthalpy 0.252169 Eh
Thermal correction to Gibbs Free Energy 0.179947 Eh
Sum of electronic and zero-point Energies -1387.105887 Eh
Sum of electronic and thermal Energies -1387.086947 Eh
Sum of electronic and thermal Enthalpies -1387.086003 Eh
Sum of electronic and thermal Free Energies -1387.158225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2303 1.4778 -0.1505 2.6797

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0459 -92.7340 -114.0555 0.2011 1.8469 -0.2923

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