GENERAL INFO

Title: 000179938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109804
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: -1954.16875142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4572 10.5045 1.9073 10.6860

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.6506 -173.5474 -162.9887 0.9183 2.2213 -11.8650

JOB |

Energies

Energy Value Units
SCF Done: -1954.16871089 Eh
Zero-point correction 0.286198 Eh
Thermal correction to Energy 0.311857 Eh
Thermal correction to Enthalpy 0.312801 Eh
Thermal correction to Gibbs Free Energy 0.225143 Eh
Sum of electronic and zero-point Energies -1953.882513 Eh
Sum of electronic and thermal Energies -1953.856854 Eh
Sum of electronic and thermal Enthalpies -1953.855910 Eh
Sum of electronic and thermal Free Energies -1953.943568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6074 -0.3649 -1.2378 10.6856

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7624 -200.7254 -161.5261 2.1214 11.6290 -0.3022

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