GENERAL INFO

Title: 000030751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 F 1 N 5 O 7 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: -1628.68269189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6527 -6.7760 -4.6927 9.0154

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8315 -141.3440 -148.7472 -19.7461 -13.9509 -3.1286

JOB |

Energies

Energy Value Units
SCF Done: -1628.68267955 Eh
Zero-point correction 0.256641 Eh
Thermal correction to Energy 0.280020 Eh
Thermal correction to Enthalpy 0.280964 Eh
Thermal correction to Gibbs Free Energy 0.203589 Eh
Sum of electronic and zero-point Energies -1628.426039 Eh
Sum of electronic and thermal Energies -1628.402660 Eh
Sum of electronic and thermal Enthalpies -1628.401716 Eh
Sum of electronic and thermal Free Energies -1628.479090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5192 6.2436 4.6770 9.0156

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0447 -135.5337 -148.6535 18.3108 13.1438 -0.9077

Report data Creative Commons License
This HTML file Creative Commons License