GENERAL INFO

Title: 000010837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 3 O 1
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: -510.961630238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0342 3.0091 0.0004 3.0093

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7498 -57.1313 -67.7264 1.9421 0.0086 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -510.961640250 Eh
Zero-point correction 0.158118 Eh
Thermal correction to Energy 0.168592 Eh
Thermal correction to Enthalpy 0.169536 Eh
Thermal correction to Gibbs Free Energy 0.121423 Eh
Sum of electronic and zero-point Energies -510.803522 Eh
Sum of electronic and thermal Energies -510.793048 Eh
Sum of electronic and thermal Enthalpies -510.792104 Eh
Sum of electronic and thermal Free Energies -510.840217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1871 -3.0035 -0.0004 3.0093

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6195 -57.8579 -67.7264 -1.4525 -0.0087 0.0029

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