GENERAL INFO

Title: 000258927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N2PS
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: -1390.27035247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8372 3.3517 -1.9160 3.9504

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5511 -126.5110 -117.1805 3.2412 -3.0475 9.7631

JOB |

Energies

Energy Value Units
SCF Done: -1390.27037742 Eh
Zero-point correction 0.257689 Eh
Thermal correction to Energy 0.275337 Eh
Thermal correction to Enthalpy 0.276282 Eh
Thermal correction to Gibbs Free Energy 0.210045 Eh
Sum of electronic and zero-point Energies -1390.012688 Eh
Sum of electronic and thermal Energies -1389.995040 Eh
Sum of electronic and thermal Enthalpies -1389.994096 Eh
Sum of electronic and thermal Free Energies -1390.060333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4748 -3.8387 0.8038 3.9506

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6560 -128.4336 -112.3204 -5.8208 2.3217 4.7224

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