GENERAL INFO

Title: 000256005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C2H7N3O
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: -319.482542372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4381 2.9376 -0.7030 3.3454

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.7192 -35.4114 -36.1971 -4.0884 0.7897 0.2305

JOB |

Energies

Energy Value Units
SCF Done: -319.482543453 Eh
Zero-point correction 0.105902 Eh
Thermal correction to Energy 0.113664 Eh
Thermal correction to Enthalpy 0.114608 Eh
Thermal correction to Gibbs Free Energy 0.074125 Eh
Sum of electronic and zero-point Energies -319.376641 Eh
Sum of electronic and thermal Energies -319.368879 Eh
Sum of electronic and thermal Enthalpies -319.367935 Eh
Sum of electronic and thermal Free Energies -319.408419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2222 -3.1141 0.0030 3.3453

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1633 -36.1091 -36.0512 4.2853 0.0155 -0.0068

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