GENERAL INFO

Title: 000114112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 19 N 2 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: -1351.67104961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9571 0.9108 -1.3938 1.9205

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1980 -104.2855 -101.1144 13.4323 -14.5876 -1.4415

JOB |

Energies

Energy Value Units
SCF Done: -1351.67105093 Eh
Zero-point correction 0.270254 Eh
Thermal correction to Energy 0.290372 Eh
Thermal correction to Enthalpy 0.291316 Eh
Thermal correction to Gibbs Free Energy 0.217372 Eh
Sum of electronic and zero-point Energies -1351.400797 Eh
Sum of electronic and thermal Energies -1351.380679 Eh
Sum of electronic and thermal Enthalpies -1351.379735 Eh
Sum of electronic and thermal Free Energies -1351.453679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0325 -1.1493 1.1404 1.9203

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7650 -100.2283 -103.2451 10.1825 -14.9810 -3.0809

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