GENERAL INFO

Title: 000198202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 2 O 4 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: -1462.50360114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7224 1.6850 2.7374 3.6468

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3737 -97.1612 -117.8300 -4.8284 -11.1097 -10.8650

JOB |

Energies

Energy Value Units
SCF Done: -1462.50351059 Eh
Zero-point correction 0.234779 Eh
Thermal correction to Energy 0.255107 Eh
Thermal correction to Enthalpy 0.256051 Eh
Thermal correction to Gibbs Free Energy 0.182518 Eh
Sum of electronic and zero-point Energies -1462.268731 Eh
Sum of electronic and thermal Energies -1462.248404 Eh
Sum of electronic and thermal Enthalpies -1462.247460 Eh
Sum of electronic and thermal Free Energies -1462.320993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0668 -0.0480 -3.0028 3.6457

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5226 -93.4954 -117.8438 -0.8021 -10.8824 -4.6024

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