GENERAL INFO

Title: 000161086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 N 2 O 5 P 1
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: -1063.56606115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5476 1.2636 1.6291 2.5779

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3511 -100.1485 -88.9821 5.1582 -1.6330 0.6712

JOB |

Energies

Energy Value Units
SCF Done: -1063.56603363 Eh
Zero-point correction 0.227498 Eh
Thermal correction to Energy 0.244744 Eh
Thermal correction to Enthalpy 0.245688 Eh
Thermal correction to Gibbs Free Energy 0.180202 Eh
Sum of electronic and zero-point Energies -1063.338536 Eh
Sum of electronic and thermal Energies -1063.321290 Eh
Sum of electronic and thermal Enthalpies -1063.320346 Eh
Sum of electronic and thermal Free Energies -1063.385831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5620 -1.8627 -0.8576 2.5778

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1206 -97.4400 -91.9477 -3.2443 4.0544 4.8800

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