GENERAL INFO

Title: 000013392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 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: -433.611122215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9148 1.6221 1.2672 2.2525

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3852 -55.6222 -51.2083 -7.8383 -8.4650 1.6842

JOB |

Energies

Energy Value Units
SCF Done: -433.611118782 Eh
Zero-point correction 0.121861 Eh
Thermal correction to Energy 0.130450 Eh
Thermal correction to Enthalpy 0.131394 Eh
Thermal correction to Gibbs Free Energy 0.087789 Eh
Sum of electronic and zero-point Energies -433.489257 Eh
Sum of electronic and thermal Energies -433.480668 Eh
Sum of electronic and thermal Enthalpies -433.479724 Eh
Sum of electronic and thermal Free Energies -433.523330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1889 -1.9134 -0.0138 2.2527

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1179 -48.5706 -55.0579 -11.4413 -0.0481 -0.0073

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