GENERAL INFO

Title: 000149329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 3 O 3
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: -662.364052405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1446 -4.1373 1.2822 5.3526

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8081 -85.4713 -79.2844 7.5571 7.5415 0.9337

JOB |

Energies

Energy Value Units
SCF Done: -662.364059818 Eh
Zero-point correction 0.185599 Eh
Thermal correction to Energy 0.199252 Eh
Thermal correction to Enthalpy 0.200196 Eh
Thermal correction to Gibbs Free Energy 0.144427 Eh
Sum of electronic and zero-point Energies -662.178460 Eh
Sum of electronic and thermal Energies -662.164808 Eh
Sum of electronic and thermal Enthalpies -662.163864 Eh
Sum of electronic and thermal Free Energies -662.219633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8478 -3.5106 -1.2328 5.3525

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3712 -87.5417 -79.3859 -3.3360 7.3760 0.8120

Report data Creative Commons License
This HTML file Creative Commons License