GENERAL INFO

Title: 000216880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17N2O4PS
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: -1539.78416529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3596 -0.4143 2.6278 2.9875

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1510 -115.3677 -124.3650 -2.6667 4.2690 3.4996

JOB |

Energies

Energy Value Units
SCF Done: -1539.78393316 Eh
Zero-point correction 0.268846 Eh
Thermal correction to Energy 0.290027 Eh
Thermal correction to Enthalpy 0.290971 Eh
Thermal correction to Gibbs Free Energy 0.217253 Eh
Sum of electronic and zero-point Energies -1539.515087 Eh
Sum of electronic and thermal Energies -1539.493907 Eh
Sum of electronic and thermal Enthalpies -1539.492962 Eh
Sum of electronic and thermal Free Energies -1539.566680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3190 0.7848 -2.5633 2.9877

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0488 -114.8164 -124.0210 2.8197 -3.3073 3.3225

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