GENERAL INFO

Title: 000154639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 N 4 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: -637.905571357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4346 -2.1103 2.0481 3.2720

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1655 -73.0960 -69.8978 1.3651 -0.3137 2.4307

JOB |

Energies

Energy Value Units
SCF Done: -637.905565563 Eh
Zero-point correction 0.121445 Eh
Thermal correction to Energy 0.132856 Eh
Thermal correction to Enthalpy 0.133800 Eh
Thermal correction to Gibbs Free Energy 0.082480 Eh
Sum of electronic and zero-point Energies -637.784121 Eh
Sum of electronic and thermal Energies -637.772710 Eh
Sum of electronic and thermal Enthalpies -637.771766 Eh
Sum of electronic and thermal Free Energies -637.823085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2877 2.9992 -0.2275 3.2719

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6523 -73.1673 -68.6331 -1.6138 -0.2812 0.1759

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