GENERAL INFO

Title: 000101414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 3 O 1 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: -969.168842929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6225 0.0717 -1.5345 2.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7266 -87.9672 -101.1108 -1.8197 1.7180 1.4536

JOB |

Energies

Energy Value Units
SCF Done: -969.168818464 Eh
Zero-point correction 0.228299 Eh
Thermal correction to Energy 0.243578 Eh
Thermal correction to Enthalpy 0.244522 Eh
Thermal correction to Gibbs Free Energy 0.183990 Eh
Sum of electronic and zero-point Energies -968.940519 Eh
Sum of electronic and thermal Energies -968.925241 Eh
Sum of electronic and thermal Enthalpies -968.924297 Eh
Sum of electronic and thermal Free Energies -968.984828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6150 0.2976 -1.5153 2.2345

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2082 -88.5054 -100.6701 -1.6501 1.7653 2.5670

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