GENERAL INFO

Title: 000180139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 1 O 5 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: -1749.87321263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0770 -0.4681 0.6192 8.1142

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7331 -128.8896 -158.2489 7.6788 -2.0680 0.2403

JOB |

Energies

Energy Value Units
SCF Done: -1749.87322469 Eh
Zero-point correction 0.286746 Eh
Thermal correction to Energy 0.310637 Eh
Thermal correction to Enthalpy 0.311581 Eh
Thermal correction to Gibbs Free Energy 0.228700 Eh
Sum of electronic and zero-point Energies -1749.586478 Eh
Sum of electronic and thermal Energies -1749.562588 Eh
Sum of electronic and thermal Enthalpies -1749.561644 Eh
Sum of electronic and thermal Free Energies -1749.644525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0613 -0.4315 -0.8249 8.1149

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.7052 -128.8615 -158.2158 -7.7126 -2.6085 0.4857

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