GENERAL INFO

Title: /vacuum/complexes nh3wco5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 H 3 N 1 O 5 W 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -690.494718145 Eh
Zero-point correction 0.080043 Eh
Thermal correction to Energy 0.095016 Eh
Thermal correction to Enthalpy 0.095960 Eh
Thermal correction to Gibbs Free Energy 0.035210 Eh
Sum of electronic and zero-point Energies -690.414675 Eh
Sum of electronic and thermal Energies -690.399703 Eh
Sum of electronic and thermal Enthalpies -690.398758 Eh
Sum of electronic and thermal Free Energies -690.459508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0613 -0.0577 -6.6805 6.6810

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1099 -94.1084 -75.3123 0.0071 0.1800 0.1636

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