GENERAL INFO

Title: 000013943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 6 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: -1212.41959505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2038 -2.5224 -0.1163 3.3515

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1746 -115.2473 -121.4502 -7.5240 -0.4501 0.1602

JOB |

Energies

Energy Value Units
SCF Done: -1212.41962552 Eh
Zero-point correction 0.311397 Eh
Thermal correction to Energy 0.333112 Eh
Thermal correction to Enthalpy 0.334057 Eh
Thermal correction to Gibbs Free Energy 0.259650 Eh
Sum of electronic and zero-point Energies -1212.108229 Eh
Sum of electronic and thermal Energies -1212.086513 Eh
Sum of electronic and thermal Enthalpies -1212.085569 Eh
Sum of electronic and thermal Free Energies -1212.159975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2124 -2.5129 0.1351 3.3508

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4144 -115.2391 -121.4564 6.8480 0.1197 -0.3499

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