GENERAL INFO

Title: 000096914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -1485.25950464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2229 -4.2748 0.4352 4.3027

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1664 -127.8379 -125.2003 -0.5719 -3.0612 -5.2932

JOB |

Energies

Energy Value Units
SCF Done: -1485.25939917 Eh
Zero-point correction 0.247782 Eh
Thermal correction to Energy 0.266428 Eh
Thermal correction to Enthalpy 0.267372 Eh
Thermal correction to Gibbs Free Energy 0.198048 Eh
Sum of electronic and zero-point Energies -1485.011617 Eh
Sum of electronic and thermal Energies -1484.992972 Eh
Sum of electronic and thermal Enthalpies -1484.992027 Eh
Sum of electronic and thermal Free Energies -1485.061351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0857 4.1736 1.0425 4.3027

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3337 -128.0855 -123.7458 -1.6138 3.3207 4.6259

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