GENERAL INFO

Title: 000066965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38989
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: -396.788032752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6904 -6.1574 0.0017 6.3852

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6838 -47.3885 -50.0679 -9.2370 0.0007 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -396.788033263 Eh
Zero-point correction 0.136703 Eh
Thermal correction to Energy 0.146517 Eh
Thermal correction to Enthalpy 0.147461 Eh
Thermal correction to Gibbs Free Energy 0.101524 Eh
Sum of electronic and zero-point Energies -396.651331 Eh
Sum of electronic and thermal Energies -396.641516 Eh
Sum of electronic and thermal Enthalpies -396.640572 Eh
Sum of electronic and thermal Free Energies -396.686510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5347 6.1981 0.0004 6.3853

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3275 -48.7011 -50.0680 -9.3208 0.0001 -0.0006

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