GENERAL INFO

Title: 000155091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 2 O 8 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: -2029.28682890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7395 7.6445 0.4496 7.8528

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.0455 -156.4547 -172.9257 -10.7048 1.1447 5.8628

JOB |

Energies

Energy Value Units
SCF Done: -2029.28682763 Eh
Zero-point correction 0.291438 Eh
Thermal correction to Energy 0.318773 Eh
Thermal correction to Enthalpy 0.319717 Eh
Thermal correction to Gibbs Free Energy 0.226175 Eh
Sum of electronic and zero-point Energies -2028.995390 Eh
Sum of electronic and thermal Energies -2028.968055 Eh
Sum of electronic and thermal Enthalpies -2028.967111 Eh
Sum of electronic and thermal Free Energies -2029.060653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7032 7.6555 0.4004 7.8529

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.2571 -158.6610 -173.0345 -9.8790 -0.0082 4.5570

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