GENERAL INFO

Title: 000151890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99137
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: -492.905893727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2782 1.8954 -2.9154 4.1572

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3464 -54.8446 -53.1591 -6.0777 -0.0453 0.2991

JOB |

Energies

Energy Value Units
SCF Done: -492.905870529 Eh
Zero-point correction 0.152302 Eh
Thermal correction to Energy 0.162414 Eh
Thermal correction to Enthalpy 0.163358 Eh
Thermal correction to Gibbs Free Energy 0.116924 Eh
Sum of electronic and zero-point Energies -492.753568 Eh
Sum of electronic and thermal Energies -492.743457 Eh
Sum of electronic and thermal Enthalpies -492.742512 Eh
Sum of electronic and thermal Free Energies -492.788947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0234 2.5150 -1.3471 4.1570

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0374 -52.5679 -53.6181 -2.9778 -4.3809 -0.5303

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