GENERAL INFO

Title: 000134096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 3 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: -2008.32658194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4972 -1.5187 4.3098 8.7800

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1989 -182.5349 -190.1580 -2.6093 -11.7489 4.4681

JOB |

Energies

Energy Value Units
SCF Done: -2008.32648498 Eh
Zero-point correction 0.279156 Eh
Thermal correction to Energy 0.306034 Eh
Thermal correction to Enthalpy 0.306978 Eh
Thermal correction to Gibbs Free Energy 0.219873 Eh
Sum of electronic and zero-point Energies -2008.047329 Eh
Sum of electronic and thermal Energies -2008.020451 Eh
Sum of electronic and thermal Enthalpies -2008.019507 Eh
Sum of electronic and thermal Free Energies -2008.106612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6936 -3.1399 2.8346 8.7799

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3693 -182.0086 -185.5121 4.4097 19.5802 4.7668

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