GENERAL INFO

Title: 000261249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14NO2PS
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: -1485.27153160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0265 4.0770 1.4042 4.3121

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3919 -130.3038 -122.5951 -4.7628 3.8380 3.8317

JOB |

Energies

Energy Value Units
SCF Done: -1485.27143296 Eh
Zero-point correction 0.247291 Eh
Thermal correction to Energy 0.265397 Eh
Thermal correction to Enthalpy 0.266341 Eh
Thermal correction to Gibbs Free Energy 0.198011 Eh
Sum of electronic and zero-point Energies -1485.024142 Eh
Sum of electronic and thermal Energies -1485.006036 Eh
Sum of electronic and thermal Enthalpies -1485.005092 Eh
Sum of electronic and thermal Free Energies -1485.073422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0346 3.8364 1.9686 4.3121

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7745 -129.9243 -122.1991 -3.8495 2.2922 3.1814

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