GENERAL INFO

Title: /vacuum/complexes cnwco5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -726.869732379 Eh
Zero-point correction 0.048211 Eh
Thermal correction to Energy 0.062928 Eh
Thermal correction to Enthalpy 0.063872 Eh
Thermal correction to Gibbs Free Energy 0.003621 Eh
Sum of electronic and zero-point Energies -726.821521 Eh
Sum of electronic and thermal Energies -726.806804 Eh
Sum of electronic and thermal Enthalpies -726.805860 Eh
Sum of electronic and thermal Free Energies -726.866112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1939 -0.0187 -5.0475 5.0512

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6532 -105.6102 -132.2600 0.0062 1.0167 -0.0928

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