GENERAL INFO

Title: 000188658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 2 O 7 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: -1954.17055557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0044 -7.2685 -1.1759 7.3630

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.6715 -151.9662 -170.9145 2.0982 2.8061 -1.0969

JOB |

Energies

Energy Value Units
SCF Done: -1954.17058565 Eh
Zero-point correction 0.288017 Eh
Thermal correction to Energy 0.314209 Eh
Thermal correction to Enthalpy 0.315153 Eh
Thermal correction to Gibbs Free Energy 0.225157 Eh
Sum of electronic and zero-point Energies -1953.882569 Eh
Sum of electronic and thermal Energies -1953.856377 Eh
Sum of electronic and thermal Enthalpies -1953.855433 Eh
Sum of electronic and thermal Free Energies -1953.945428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2169 7.2835 -1.0562 7.3629

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.7450 -154.8873 -170.6144 -0.5078 -2.3889 0.7388

Report data Creative Commons License
This HTML file Creative Commons License