GENERAL INFO

Title: 000004238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 4 O 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: -870.035158552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9156 0.9260 6.9354 9.8378

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5407 -95.4223 -109.1262 7.0545 18.0163 -0.1655

JOB |

Energies

Energy Value Units
SCF Done: -870.035145573 Eh
Zero-point correction 0.239077 Eh
Thermal correction to Energy 0.254928 Eh
Thermal correction to Enthalpy 0.255872 Eh
Thermal correction to Gibbs Free Energy 0.194283 Eh
Sum of electronic and zero-point Energies -869.796069 Eh
Sum of electronic and thermal Energies -869.780217 Eh
Sum of electronic and thermal Enthalpies -869.779273 Eh
Sum of electronic and thermal Free Energies -869.840862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2443 6.4867 1.4929 9.8380

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6557 -102.9336 -97.1022 17.1087 0.3246 -4.7528

Report data Creative Commons License
This HTML file Creative Commons License