GENERAL INFO

Title: 000119116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 5 O 9 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: -2346.48669710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6332 -4.0749 -0.8542 4.4723

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.3939 -212.5663 -207.6372 -23.1749 -54.7641 8.5790

JOB |

Energies

Energy Value Units
SCF Done: -2346.48660206 Eh
Zero-point correction 0.358338 Eh
Thermal correction to Energy 0.389445 Eh
Thermal correction to Enthalpy 0.390389 Eh
Thermal correction to Gibbs Free Energy 0.291467 Eh
Sum of electronic and zero-point Energies -2346.128264 Eh
Sum of electronic and thermal Energies -2346.097157 Eh
Sum of electronic and thermal Enthalpies -2346.096213 Eh
Sum of electronic and thermal Free Energies -2346.195135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8232 3.7384 -1.6425 4.4718

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.2523 -196.5553 -215.0195 41.1169 30.0640 8.1931

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