GENERAL INFO

Title: 000190328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 1 O 3 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: -1598.43887305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5314 -1.5279 -1.0399 5.8320

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6283 -108.7919 -147.6802 7.9550 8.2908 -1.1028

JOB |

Energies

Energy Value Units
SCF Done: -1598.43884636 Eh
Zero-point correction 0.255757 Eh
Thermal correction to Energy 0.277140 Eh
Thermal correction to Enthalpy 0.278084 Eh
Thermal correction to Gibbs Free Energy 0.199226 Eh
Sum of electronic and zero-point Energies -1598.183089 Eh
Sum of electronic and thermal Energies -1598.161707 Eh
Sum of electronic and thermal Enthalpies -1598.160763 Eh
Sum of electronic and thermal Free Energies -1598.239620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4759 1.8138 -0.8582 5.8320

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9455 -110.5477 -146.9824 12.2556 -6.9593 2.5724

Report data Creative Commons License
This HTML file Creative Commons License