GENERAL INFO

Title: 000162358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 N 4
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: -414.984177606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1436 3.2371 -0.7907 3.5230

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7442 -48.4108 -57.4309 -11.8545 -9.6228 0.2312

JOB |

Energies

Energy Value Units
SCF Done: -414.984182262 Eh
Zero-point correction 0.158338 Eh
Thermal correction to Energy 0.168083 Eh
Thermal correction to Enthalpy 0.169027 Eh
Thermal correction to Gibbs Free Energy 0.123227 Eh
Sum of electronic and zero-point Energies -414.825844 Eh
Sum of electronic and thermal Energies -414.816099 Eh
Sum of electronic and thermal Enthalpies -414.815155 Eh
Sum of electronic and thermal Free Energies -414.860955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1112 -3.0973 1.2583 3.5230

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3078 -49.4164 -57.6298 13.5528 7.4628 -1.1657

Report data Creative Commons License
This HTML file Creative Commons License