GENERAL INFO

Title: 000275972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14N2O3
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: -609.500177699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9455 2.0376 0.0101 2.2463

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2817 -84.8341 -69.7300 -1.9397 0.9856 1.3063

JOB |

Energies

Energy Value Units
SCF Done: -609.500141642 Eh
Zero-point correction 0.211272 Eh
Thermal correction to Energy 0.224989 Eh
Thermal correction to Enthalpy 0.225934 Eh
Thermal correction to Gibbs Free Energy 0.170606 Eh
Sum of electronic and zero-point Energies -609.288870 Eh
Sum of electronic and thermal Energies -609.275152 Eh
Sum of electronic and thermal Enthalpies -609.274208 Eh
Sum of electronic and thermal Free Energies -609.329536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8834 -2.0558 0.1973 2.2462

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2399 -85.2050 -69.6160 -1.3065 -0.8474 0.0883

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