GENERAL INFO

Title: 000135738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 I 1 N 4 O 2 P 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: -1148.50492729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0812 3.0531 -3.1450 5.3578

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9726 -116.8761 -145.0152 2.6329 2.8102 -2.5485

JOB |

Energies

Energy Value Units
SCF Done: -1148.50493809 Eh
Zero-point correction 0.244181 Eh
Thermal correction to Energy 0.264206 Eh
Thermal correction to Enthalpy 0.265150 Eh
Thermal correction to Gibbs Free Energy 0.191250 Eh
Sum of electronic and zero-point Energies -1148.260757 Eh
Sum of electronic and thermal Energies -1148.240732 Eh
Sum of electronic and thermal Enthalpies -1148.239788 Eh
Sum of electronic and thermal Free Energies -1148.313689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3149 -2.9386 -3.0130 5.3574

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6628 -116.1284 -144.7418 -3.0184 -7.8085 1.1030

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