GENERAL INFO

Title: 000035518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 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: -436.078570586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0057 4.1389 0.2733 4.1479

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2188 -71.2983 -53.4988 0.0387 0.0038 -2.2868

JOB |

Energies

Energy Value Units
SCF Done: -436.078571202 Eh
Zero-point correction 0.169229 Eh
Thermal correction to Energy 0.178587 Eh
Thermal correction to Enthalpy 0.179531 Eh
Thermal correction to Gibbs Free Energy 0.135310 Eh
Sum of electronic and zero-point Energies -435.909342 Eh
Sum of electronic and thermal Energies -435.899984 Eh
Sum of electronic and thermal Enthalpies -435.899040 Eh
Sum of electronic and thermal Free Energies -435.943261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -4.1371 0.3001 4.1479

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2187 -71.7029 -53.5246 0.0025 -0.0012 2.3862

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