GENERAL INFO

Title: 000114254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 1 O 2 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: -1448.36121615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5188 0.6524 -2.9268 3.3613

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4293 -108.7409 -123.4850 1.3228 -12.1957 8.0478

JOB |

Energies

Energy Value Units
SCF Done: -1448.36109528 Eh
Zero-point correction 0.263420 Eh
Thermal correction to Energy 0.281784 Eh
Thermal correction to Enthalpy 0.282728 Eh
Thermal correction to Gibbs Free Energy 0.214241 Eh
Sum of electronic and zero-point Energies -1448.097676 Eh
Sum of electronic and thermal Energies -1448.079311 Eh
Sum of electronic and thermal Enthalpies -1448.078367 Eh
Sum of electronic and thermal Free Energies -1448.146854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7435 0.0655 -2.8727 3.3610

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3646 -106.1522 -128.3048 -1.5865 -9.0745 3.7403

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