GENERAL INFO

Title: 000247812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9N5O3
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: -846.649355205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4482 -4.1111 -0.8731 10.3408

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2880 -90.6014 -100.3439 -7.1700 -3.6622 1.7642

JOB |

Energies

Energy Value Units
SCF Done: -846.649340238 Eh
Zero-point correction 0.184460 Eh
Thermal correction to Energy 0.199779 Eh
Thermal correction to Enthalpy 0.200723 Eh
Thermal correction to Gibbs Free Energy 0.140460 Eh
Sum of electronic and zero-point Energies -846.464880 Eh
Sum of electronic and thermal Energies -846.449562 Eh
Sum of electronic and thermal Enthalpies -846.448617 Eh
Sum of electronic and thermal Free Energies -846.508881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7735 3.3776 0.0048 10.3407

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4706 -88.7859 -100.4947 5.7015 1.0170 1.2319

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