GENERAL INFO

Title: 000053147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 N 2 O 3
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: -492.850246874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7932 -1.4363 2.4009 3.3230

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2933 -57.8543 -56.0993 -7.9606 4.2378 4.0745

JOB |

Energies

Energy Value Units
SCF Done: -492.850221491 Eh
Zero-point correction 0.148791 Eh
Thermal correction to Energy 0.160176 Eh
Thermal correction to Enthalpy 0.161120 Eh
Thermal correction to Gibbs Free Energy 0.110929 Eh
Sum of electronic and zero-point Energies -492.701431 Eh
Sum of electronic and thermal Energies -492.690046 Eh
Sum of electronic and thermal Enthalpies -492.689102 Eh
Sum of electronic and thermal Free Energies -492.739292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2990 1.7393 1.6530 3.3231

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7553 -57.6742 -53.2062 -10.6246 -2.7823 -1.4596

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