GENERAL INFO

Title: 000000220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -1409.38621403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2610 0.9643 0.2706 2.4729

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2167 -93.6201 -121.3429 -3.9733 3.0231 2.6097

JOB |

Energies

Energy Value Units
SCF Done: -1409.38622147 Eh
Zero-point correction 0.250183 Eh
Thermal correction to Energy 0.269546 Eh
Thermal correction to Enthalpy 0.270490 Eh
Thermal correction to Gibbs Free Energy 0.199311 Eh
Sum of electronic and zero-point Energies -1409.136038 Eh
Sum of electronic and thermal Energies -1409.116675 Eh
Sum of electronic and thermal Enthalpies -1409.115731 Eh
Sum of electronic and thermal Free Energies -1409.186911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3599 0.7108 -0.2048 2.4731

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1429 -94.1463 -121.3415 2.2101 3.3197 -2.1178

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