GENERAL INFO

Title: 000000364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5119
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: -378.602329101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3908 -0.9924 0.8587 1.3693

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6081 -42.6768 -43.4312 -4.1201 -2.4758 -2.7733

JOB |

Energies

Energy Value Units
SCF Done: -378.602356025 Eh
Zero-point correction 0.121698 Eh
Thermal correction to Energy 0.129884 Eh
Thermal correction to Enthalpy 0.130828 Eh
Thermal correction to Gibbs Free Energy 0.089232 Eh
Sum of electronic and zero-point Energies -378.480658 Eh
Sum of electronic and thermal Energies -378.472472 Eh
Sum of electronic and thermal Enthalpies -378.471528 Eh
Sum of electronic and thermal Free Energies -378.513124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5158 1.1993 -0.4131 1.3693

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9459 -40.6247 -46.0253 2.9499 2.1045 -2.0490

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