GENERAL INFO

Title: 000255344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9N3O2
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: -548.077495986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2253 2.7711 1.6575 3.4536

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6107 -76.0507 -66.0717 -3.1574 12.7135 -4.6223

JOB |

Energies

Energy Value Units
SCF Done: -548.077518225 Eh
Zero-point correction 0.154265 Eh
Thermal correction to Energy 0.165329 Eh
Thermal correction to Enthalpy 0.166273 Eh
Thermal correction to Gibbs Free Energy 0.116337 Eh
Sum of electronic and zero-point Energies -547.923253 Eh
Sum of electronic and thermal Energies -547.912189 Eh
Sum of electronic and thermal Enthalpies -547.911245 Eh
Sum of electronic and thermal Free Energies -547.961181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9516 2.9023 -1.6121 3.4536

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3232 -78.0498 -62.4182 1.5931 14.1093 4.7591

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