GENERAL INFO

Title: 000155276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -303.389603170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1141 -3.3994 -0.7050 4.6638

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4438 -36.6022 -36.1272 -3.8013 -1.0363 -0.6472

JOB |

Energies

Energy Value Units
SCF Done: -303.389583747 Eh
Zero-point correction 0.114752 Eh
Thermal correction to Energy 0.122270 Eh
Thermal correction to Enthalpy 0.123214 Eh
Thermal correction to Gibbs Free Energy 0.082782 Eh
Sum of electronic and zero-point Energies -303.274832 Eh
Sum of electronic and thermal Energies -303.267314 Eh
Sum of electronic and thermal Enthalpies -303.266370 Eh
Sum of electronic and thermal Free Energies -303.306802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6337 3.8492 0.0003 4.6640

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5381 -38.4043 -35.9044 4.4379 0.0042 -0.0021

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