GENERAL INFO

Title: 000198115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 N 2 O 4 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: -1657.51833483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3990 1.9837 -0.6361 3.1772

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8938 -127.3189 -148.4139 -9.9204 -1.4555 2.0178

JOB |

Energies

Energy Value Units
SCF Done: -1657.51830422 Eh
Zero-point correction 0.352502 Eh
Thermal correction to Energy 0.378278 Eh
Thermal correction to Enthalpy 0.379223 Eh
Thermal correction to Gibbs Free Energy 0.292758 Eh
Sum of electronic and zero-point Energies -1657.165802 Eh
Sum of electronic and thermal Energies -1657.140026 Eh
Sum of electronic and thermal Enthalpies -1657.139082 Eh
Sum of electronic and thermal Free Energies -1657.225546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3221 -2.0757 -0.6279 3.1772

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6549 -127.6564 -148.2336 -8.7868 2.4093 -2.5969

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