GENERAL INFO

Title: 000038358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24929
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: -378.509671517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4028 2.5607 1.6137 4.5542

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1927 -41.6192 -41.4808 -7.0220 1.7218 0.0452

JOB |

Energies

Energy Value Units
SCF Done: -378.509682914 Eh
Zero-point correction 0.118565 Eh
Thermal correction to Energy 0.127174 Eh
Thermal correction to Enthalpy 0.128119 Eh
Thermal correction to Gibbs Free Energy 0.084801 Eh
Sum of electronic and zero-point Energies -378.391118 Eh
Sum of electronic and thermal Energies -378.382508 Eh
Sum of electronic and thermal Enthalpies -378.381564 Eh
Sum of electronic and thermal Free Energies -378.424882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1123 2.6822 1.9643 4.5541

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7111 -43.1330 -41.6476 -7.5411 0.5963 -0.3555

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