GENERAL INFO

Title: 000090479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 1 O 4 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: -1522.60560292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8365 0.8892 1.2058 6.9987

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1979 -103.8096 -119.2304 -2.8010 -2.5702 1.3451

JOB |

Energies

Energy Value Units
SCF Done: -1522.60558646 Eh
Zero-point correction 0.260071 Eh
Thermal correction to Energy 0.280589 Eh
Thermal correction to Enthalpy 0.281533 Eh
Thermal correction to Gibbs Free Energy 0.209731 Eh
Sum of electronic and zero-point Energies -1522.345516 Eh
Sum of electronic and thermal Energies -1522.324998 Eh
Sum of electronic and thermal Enthalpies -1522.324054 Eh
Sum of electronic and thermal Free Energies -1522.395856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9358 -0.5807 0.7439 6.9997

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7446 -104.2991 -120.2303 -3.5420 1.3052 -0.4467

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