GENERAL INFO

Title: 000146767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -609.500900147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0070 1.6264 -0.0369 3.4189

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8014 -77.3383 -72.1226 13.1150 -4.9160 4.1559

JOB |

Energies

Energy Value Units
SCF Done: -609.500888733 Eh
Zero-point correction 0.211139 Eh
Thermal correction to Energy 0.225696 Eh
Thermal correction to Enthalpy 0.226640 Eh
Thermal correction to Gibbs Free Energy 0.168765 Eh
Sum of electronic and zero-point Energies -609.289750 Eh
Sum of electronic and thermal Energies -609.275193 Eh
Sum of electronic and thermal Enthalpies -609.274249 Eh
Sum of electronic and thermal Free Energies -609.332123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1855 0.9545 -0.7925 3.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3208 -77.4758 -68.8484 -11.4626 5.4114 1.6653

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