GENERAL INFO

Title: 000081111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -508.840757308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1260 -0.0011 -0.0217 3.1261

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7719 -69.6912 -60.4581 -15.4923 -1.2639 -1.0342

JOB |

Energies

Energy Value Units
SCF Done: -508.840743582 Eh
Zero-point correction 0.127249 Eh
Thermal correction to Energy 0.136852 Eh
Thermal correction to Enthalpy 0.137796 Eh
Thermal correction to Gibbs Free Energy 0.093045 Eh
Sum of electronic and zero-point Energies -508.713495 Eh
Sum of electronic and thermal Energies -508.703892 Eh
Sum of electronic and thermal Enthalpies -508.702948 Eh
Sum of electronic and thermal Free Energies -508.747698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1139 -0.2755 0.0099 3.1261

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2578 -72.2370 -60.3479 -12.3719 -0.0318 0.0077

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