GENERAL INFO

Title: 000070923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46673
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: -609.571326176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2101 0.4027 3.2768 3.5162

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4480 -60.2668 -75.5244 5.7459 -11.9386 -5.6798

JOB |

Energies

Energy Value Units
SCF Done: -609.571295612 Eh
Zero-point correction 0.214814 Eh
Thermal correction to Energy 0.229117 Eh
Thermal correction to Enthalpy 0.230061 Eh
Thermal correction to Gibbs Free Energy 0.169788 Eh
Sum of electronic and zero-point Energies -609.356482 Eh
Sum of electronic and thermal Energies -609.342179 Eh
Sum of electronic and thermal Enthalpies -609.341235 Eh
Sum of electronic and thermal Free Energies -609.401508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2590 -0.1597 -3.2793 3.5163

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9264 -59.5114 -76.4306 -6.4712 11.3193 -4.7010

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