GENERAL INFO

Title: 000000921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1242
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: -436.067208491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6559 1.7257 0.6550 5.0084

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9534 -44.4472 -55.0242 -2.4401 0.2326 -0.6142

JOB |

Energies

Energy Value Units
SCF Done: -436.067157401 Eh
Zero-point correction 0.169483 Eh
Thermal correction to Energy 0.179128 Eh
Thermal correction to Enthalpy 0.180072 Eh
Thermal correction to Gibbs Free Energy 0.134721 Eh
Sum of electronic and zero-point Energies -435.897674 Eh
Sum of electronic and thermal Energies -435.888030 Eh
Sum of electronic and thermal Enthalpies -435.887085 Eh
Sum of electronic and thermal Free Energies -435.932436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3290 2.4036 0.7525 5.0083

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2438 -45.8634 -55.0413 -5.1658 0.1047 -0.7257

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