GENERAL INFO

Title: /vacuum/complexes nh2yh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 12 N 1 O 5 Y 1
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -476.088793503 Eh
Zero-point correction 0.147602 Eh
Thermal correction to Energy 0.165281 Eh
Thermal correction to Enthalpy 0.166225 Eh
Thermal correction to Gibbs Free Energy 0.102284 Eh
Sum of electronic and zero-point Energies -475.941191 Eh
Sum of electronic and thermal Energies -475.923512 Eh
Sum of electronic and thermal Enthalpies -475.922568 Eh
Sum of electronic and thermal Free Energies -475.986509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.0299 4.0088 4.0089

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.2879 -15.1237 -31.8235 0.0029 0.0025 0.1048

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