GENERAL INFO

Title: 000263995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9N5O
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: -544.244957106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8390 -0.1106 0.0063 5.8400

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3550 -58.9576 -65.7779 -9.7913 0.0030 0.0101

JOB |

Energies

Energy Value Units
SCF Done: -544.244949478 Eh
Zero-point correction 0.156372 Eh
Thermal correction to Energy 0.167648 Eh
Thermal correction to Enthalpy 0.168593 Eh
Thermal correction to Gibbs Free Energy 0.120207 Eh
Sum of electronic and zero-point Energies -544.088577 Eh
Sum of electronic and thermal Energies -544.077301 Eh
Sum of electronic and thermal Enthalpies -544.076357 Eh
Sum of electronic and thermal Free Energies -544.124742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8395 0.0783 -0.0021 5.8401

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6644 -58.3193 -65.7777 9.9140 0.0050 -0.0069

Report data Creative Commons License
This HTML file Creative Commons License