GENERAL INFO

Title: 000272990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N2O2PS
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: -1541.70198460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6949 -1.7643 4.2410 4.8961

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2012 -142.5213 -128.0304 13.7921 8.6733 1.2660

JOB |

Energies

Energy Value Units
SCF Done: -1541.70194064 Eh
Zero-point correction 0.284935 Eh
Thermal correction to Energy 0.306618 Eh
Thermal correction to Enthalpy 0.307563 Eh
Thermal correction to Gibbs Free Energy 0.231289 Eh
Sum of electronic and zero-point Energies -1541.417006 Eh
Sum of electronic and thermal Energies -1541.395322 Eh
Sum of electronic and thermal Enthalpies -1541.394378 Eh
Sum of electronic and thermal Free Energies -1541.470651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3239 2.0600 -3.7849 4.8959

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8414 -145.5332 -125.4051 -12.1825 -7.6928 1.0167

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