GENERAL INFO

Title: 000207726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 N 1 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: -1255.96448065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7517 1.4469 -5.0515 5.3081

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4802 -84.6128 -96.4283 2.1990 0.8295 4.8704

JOB |

Energies

Energy Value Units
SCF Done: -1255.96445748 Eh
Zero-point correction 0.202748 Eh
Thermal correction to Energy 0.218864 Eh
Thermal correction to Enthalpy 0.219808 Eh
Thermal correction to Gibbs Free Energy 0.158293 Eh
Sum of electronic and zero-point Energies -1255.761710 Eh
Sum of electronic and thermal Energies -1255.745593 Eh
Sum of electronic and thermal Enthalpies -1255.744649 Eh
Sum of electronic and thermal Free Energies -1255.806165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9072 -1.6891 -4.9498 5.3082

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1944 -82.9531 -98.6523 3.1156 0.3009 -3.2218

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