GENERAL INFO

Title: 000201199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 5 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: -1079.74717531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4153 -1.9417 -3.2468 5.8144

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2554 -100.1814 -109.2002 1.4634 10.6318 -3.6530

JOB |

Energies

Energy Value Units
SCF Done: -1079.74716524 Eh
Zero-point correction 0.258512 Eh
Thermal correction to Energy 0.276399 Eh
Thermal correction to Enthalpy 0.277343 Eh
Thermal correction to Gibbs Free Energy 0.211053 Eh
Sum of electronic and zero-point Energies -1079.488653 Eh
Sum of electronic and thermal Energies -1079.470766 Eh
Sum of electronic and thermal Enthalpies -1079.469822 Eh
Sum of electronic and thermal Free Energies -1079.536113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2849 2.7684 2.7898 5.8144

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7562 -102.9455 -107.1156 -3.6839 -8.4092 -5.3128

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