GENERAL INFO

Title: 000198881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 3 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -662.494404942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3736 0.2434 -4.0468 4.6978

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.7265 -67.4207 -68.5730 4.4978 -5.5664 10.6641

JOB |

Energies

Energy Value Units
SCF Done: -662.494393384 Eh
Zero-point correction 0.184005 Eh
Thermal correction to Energy 0.196130 Eh
Thermal correction to Enthalpy 0.197074 Eh
Thermal correction to Gibbs Free Energy 0.145990 Eh
Sum of electronic and zero-point Energies -662.310388 Eh
Sum of electronic and thermal Energies -662.298263 Eh
Sum of electronic and thermal Enthalpies -662.297319 Eh
Sum of electronic and thermal Free Energies -662.348403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8163 4.0476 2.0356 4.6036

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0512 -54.6133 -79.2377 5.7036 7.0460 -0.3853

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