GENERAL INFO

Title: 000021845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -396.720773860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1462 0.2812 0.3709 5.1672

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1330 -43.8597 -48.4140 -1.0400 -5.5515 -0.1363

JOB |

Energies

Energy Value Units
SCF Done: -396.720732262 Eh
Zero-point correction 0.140581 Eh
Thermal correction to Energy 0.148012 Eh
Thermal correction to Enthalpy 0.148956 Eh
Thermal correction to Gibbs Free Energy 0.108745 Eh
Sum of electronic and zero-point Energies -396.580151 Eh
Sum of electronic and thermal Energies -396.572720 Eh
Sum of electronic and thermal Enthalpies -396.571776 Eh
Sum of electronic and thermal Free Energies -396.611987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1631 0.1539 0.1319 5.1670

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4391 -43.7877 -47.9007 0.2431 4.8753 -0.3532

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