GENERAL INFO

Title: 000136446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69609
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: -378.510858112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5115 -1.6234 -0.3845 5.7585

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4646 -43.0054 -41.5307 -0.6010 -0.5880 -0.4215

JOB |

Energies

Energy Value Units
SCF Done: -378.510889614 Eh
Zero-point correction 0.120332 Eh
Thermal correction to Energy 0.128635 Eh
Thermal correction to Enthalpy 0.129579 Eh
Thermal correction to Gibbs Free Energy 0.086573 Eh
Sum of electronic and zero-point Energies -378.390558 Eh
Sum of electronic and thermal Energies -378.382255 Eh
Sum of electronic and thermal Enthalpies -378.381311 Eh
Sum of electronic and thermal Free Energies -378.424316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4895 -1.7391 0.0165 5.7585

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3307 -43.1039 -41.4169 0.9118 -0.0047 -0.0224

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