GENERAL INFO

Title: 000012699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 N 3 O 2
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: -393.406455982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8802 -1.0261 0.0002 1.3519

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5388 -34.1352 -40.4189 -10.0342 -0.0036 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -393.406473253 Eh
Zero-point correction 0.086254 Eh
Thermal correction to Energy 0.093625 Eh
Thermal correction to Enthalpy 0.094569 Eh
Thermal correction to Gibbs Free Energy 0.054795 Eh
Sum of electronic and zero-point Energies -393.320219 Eh
Sum of electronic and thermal Energies -393.312848 Eh
Sum of electronic and thermal Enthalpies -393.311904 Eh
Sum of electronic and thermal Free Energies -393.351678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9676 -0.9444 -0.0002 1.3521

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6659 -36.0041 -40.4192 11.3240 -0.0038 -0.0009

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