GENERAL INFO

Title: 000258946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12NOPS
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: -1370.87784151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8348 -3.8674 2.7358 4.8102

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5881 -121.8662 -111.7444 -2.0863 -2.1555 3.2325

JOB |

Energies

Energy Value Units
SCF Done: -1370.87784540 Eh
Zero-point correction 0.217309 Eh
Thermal correction to Energy 0.232296 Eh
Thermal correction to Enthalpy 0.233241 Eh
Thermal correction to Gibbs Free Energy 0.173736 Eh
Sum of electronic and zero-point Energies -1370.660536 Eh
Sum of electronic and thermal Energies -1370.645549 Eh
Sum of electronic and thermal Enthalpies -1370.644605 Eh
Sum of electronic and thermal Free Energies -1370.704110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2778 -4.0723 -2.5454 4.8104

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2754 -119.4799 -111.2151 4.9003 -1.3520 -1.7857

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