GENERAL INFO

Title: 000100436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81540
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: -662.352268893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0545 0.8502 -0.2859 7.1113

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4248 -79.9934 -71.7959 -8.1273 -1.2182 -1.3343

JOB |

Energies

Energy Value Units
SCF Done: -662.352302165 Eh
Zero-point correction 0.184956 Eh
Thermal correction to Energy 0.198068 Eh
Thermal correction to Enthalpy 0.199012 Eh
Thermal correction to Gibbs Free Energy 0.145734 Eh
Sum of electronic and zero-point Energies -662.167346 Eh
Sum of electronic and thermal Energies -662.154234 Eh
Sum of electronic and thermal Enthalpies -662.153290 Eh
Sum of electronic and thermal Free Energies -662.206569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0545 -0.8046 -0.3938 7.1111

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6223 -80.3271 -71.6696 -8.6840 -0.8449 -0.7458

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