GENERAL INFO

Title: 000258923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N2OPS
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: -1465.39474912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1158 -3.7106 1.1504 4.0419

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0473 -125.0297 -124.9734 0.9805 -11.6379 13.5071

JOB |

Energies

Energy Value Units
SCF Done: -1465.39470252 Eh
Zero-point correction 0.261842 Eh
Thermal correction to Energy 0.280425 Eh
Thermal correction to Enthalpy 0.281369 Eh
Thermal correction to Gibbs Free Energy 0.213574 Eh
Sum of electronic and zero-point Energies -1465.132860 Eh
Sum of electronic and thermal Energies -1465.114278 Eh
Sum of electronic and thermal Enthalpies -1465.113334 Eh
Sum of electronic and thermal Free Energies -1465.181129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7612 3.9677 0.1369 4.0424

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0992 -129.4383 -118.1107 4.8723 12.0296 -10.2045

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