GENERAL INFO

Title: 000140518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 10 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: -662.437809785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4951 0.4600 -4.3290 4.6030

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9562 -44.7311 -54.8070 0.7300 -6.8119 0.9540

JOB |

Energies

Energy Value Units
SCF Done: -662.437810362 Eh
Zero-point correction 0.138269 Eh
Thermal correction to Energy 0.148501 Eh
Thermal correction to Enthalpy 0.149446 Eh
Thermal correction to Gibbs Free Energy 0.103635 Eh
Sum of electronic and zero-point Energies -662.299542 Eh
Sum of electronic and thermal Energies -662.289309 Eh
Sum of electronic and thermal Enthalpies -662.288365 Eh
Sum of electronic and thermal Free Energies -662.334176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5746 0.0251 -4.3251 4.6029

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6570 -44.6462 -55.0152 0.1304 -6.2658 0.1513

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