GENERAL INFO

Title: 000155473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -395.918881609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6190 -0.8320 -1.3954 7.7903

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.3098 -39.6035 -40.4458 6.8796 -8.9072 -2.7684

JOB |

Energies

Energy Value Units
SCF Done: -395.918864468 Eh
Zero-point correction 0.128225 Eh
Thermal correction to Energy 0.136892 Eh
Thermal correction to Enthalpy 0.137836 Eh
Thermal correction to Gibbs Free Energy 0.094602 Eh
Sum of electronic and zero-point Energies -395.790640 Eh
Sum of electronic and thermal Energies -395.781972 Eh
Sum of electronic and thermal Enthalpies -395.781028 Eh
Sum of electronic and thermal Free Energies -395.824262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6563 1.2812 1.8439 7.0248

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.7734 -39.4047 -42.5423 -9.1323 -0.0721 -0.9700

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