GENERAL INFO

Title: /vacuum/complexes nh2wco5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 H 2 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: -689.935126168 Eh
Zero-point correction 0.064568 Eh
Thermal correction to Energy 0.079265 Eh
Thermal correction to Enthalpy 0.080209 Eh
Thermal correction to Gibbs Free Energy 0.020086 Eh
Sum of electronic and zero-point Energies -689.870558 Eh
Sum of electronic and thermal Energies -689.855861 Eh
Sum of electronic and thermal Enthalpies -689.854917 Eh
Sum of electronic and thermal Free Energies -689.915040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2522 0.9469 0.2968 1.0239

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4968 -104.5807 -110.5650 0.3129 0.8887 -3.3270

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