GENERAL INFO

Title: 000074055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 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: -469.554333532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6735 -8.8322 -0.0425 9.9926

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3434 -50.2257 -51.3092 6.2219 -0.3446 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -469.554333414 Eh
Zero-point correction 0.096732 Eh
Thermal correction to Energy 0.105520 Eh
Thermal correction to Enthalpy 0.106464 Eh
Thermal correction to Gibbs Free Energy 0.060816 Eh
Sum of electronic and zero-point Energies -469.457602 Eh
Sum of electronic and thermal Energies -469.448813 Eh
Sum of electronic and thermal Enthalpies -469.447869 Eh
Sum of electronic and thermal Free Energies -469.493518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7828 -8.7735 0.0465 9.9926

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6312 -51.2688 -51.3096 -4.7670 -0.3556 0.0005

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