GENERAL INFO

Title: 000280805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18NO4PS
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: -1561.76461372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1949 2.7691 3.2770 4.2947

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0520 -126.5936 -121.8778 5.3931 -11.0383 -2.3471

JOB |

Energies

Energy Value Units
SCF Done: -1561.76460199 Eh
Zero-point correction 0.284432 Eh
Thermal correction to Energy 0.307371 Eh
Thermal correction to Enthalpy 0.308315 Eh
Thermal correction to Gibbs Free Energy 0.226803 Eh
Sum of electronic and zero-point Energies -1561.480170 Eh
Sum of electronic and thermal Energies -1561.457231 Eh
Sum of electronic and thermal Enthalpies -1561.456287 Eh
Sum of electronic and thermal Free Energies -1561.537799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0797 1.3671 4.0708 4.2950

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9981 -124.5578 -127.8682 9.6382 3.1159 0.3055

Report data Creative Commons License
This HTML file Creative Commons License