GENERAL INFO

Title: 000081933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 N 2 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: -378.582603631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9448 -3.1052 -1.7470 3.6860

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8038 -46.1034 -40.7670 -6.5914 -0.6258 1.8552

JOB |

Energies

Energy Value Units
SCF Done: -378.582590218 Eh
Zero-point correction 0.120518 Eh
Thermal correction to Energy 0.128808 Eh
Thermal correction to Enthalpy 0.129752 Eh
Thermal correction to Gibbs Free Energy 0.088038 Eh
Sum of electronic and zero-point Energies -378.462072 Eh
Sum of electronic and thermal Energies -378.453782 Eh
Sum of electronic and thermal Enthalpies -378.452838 Eh
Sum of electronic and thermal Free Energies -378.494553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0213 3.5181 -0.4087 3.6861

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5733 -44.2818 -43.0555 -6.0481 -0.7576 -3.5779

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