GENERAL INFO

Title: 000041989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -569.094279166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1026 1.2535 -2.2395 4.0265

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9774 -77.6520 -63.4153 8.3879 3.7956 -1.0418

JOB |

Energies

Energy Value Units
SCF Done: -569.094272123 Eh
Zero-point correction 0.163306 Eh
Thermal correction to Energy 0.175188 Eh
Thermal correction to Enthalpy 0.176132 Eh
Thermal correction to Gibbs Free Energy 0.125616 Eh
Sum of electronic and zero-point Energies -568.930966 Eh
Sum of electronic and thermal Energies -568.919084 Eh
Sum of electronic and thermal Enthalpies -568.918140 Eh
Sum of electronic and thermal Free Energies -568.968656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0667 -1.3894 -2.2086 4.0265

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7419 -77.6985 -64.0438 7.4408 -4.5007 2.5755

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