GENERAL INFO

Title: 000140211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 N 5
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: -391.709614204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9461 -6.7090 -0.0003 7.7835

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2247 -47.0733 -47.8535 2.9984 -0.0019 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -391.709597098 Eh
Zero-point correction 0.115369 Eh
Thermal correction to Energy 0.123210 Eh
Thermal correction to Enthalpy 0.124154 Eh
Thermal correction to Gibbs Free Energy 0.082844 Eh
Sum of electronic and zero-point Energies -391.594229 Eh
Sum of electronic and thermal Energies -391.586387 Eh
Sum of electronic and thermal Enthalpies -391.585443 Eh
Sum of electronic and thermal Free Energies -391.626753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0129 7.1770 0.0003 7.7837

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1406 -49.6108 -47.8532 -3.8255 0.0008 -0.0014

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