GENERAL INFO

Title: 000077798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 12 N 3 O 6 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: -2160.40427787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1801 0.0923 -1.4545 1.4685

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.2537 -234.2532 -204.2468 1.4084 -2.0078 2.1509

JOB |

Energies

Energy Value Units
SCF Done: -2160.40427191 Eh
Zero-point correction 0.288260 Eh
Thermal correction to Energy 0.316186 Eh
Thermal correction to Enthalpy 0.317130 Eh
Thermal correction to Gibbs Free Energy 0.222042 Eh
Sum of electronic and zero-point Energies -2160.116012 Eh
Sum of electronic and thermal Energies -2160.088086 Eh
Sum of electronic and thermal Enthalpies -2160.087141 Eh
Sum of electronic and thermal Free Energies -2160.182230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1780 0.1601 -1.4482 1.4678

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.5302 -233.9807 -204.0351 0.5078 -2.7649 0.9702

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