GENERAL INFO

Title: 000005859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 1 O 5 P 1 S 2
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: -1957.45580170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0275 0.7075 4.3749 8.3082

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5957 -120.5588 -144.0383 -3.2801 -18.3129 -0.2180

JOB |

Energies

Energy Value Units
SCF Done: -1957.45574995 Eh
Zero-point correction 0.255024 Eh
Thermal correction to Energy 0.277898 Eh
Thermal correction to Enthalpy 0.278842 Eh
Thermal correction to Gibbs Free Energy 0.200725 Eh
Sum of electronic and zero-point Energies -1957.200726 Eh
Sum of electronic and thermal Energies -1957.177852 Eh
Sum of electronic and thermal Enthalpies -1957.176908 Eh
Sum of electronic and thermal Free Energies -1957.255025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1521 0.0095 4.2288 8.3087

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8608 -120.9386 -143.6106 -0.2143 20.0026 -3.3302

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