GENERAL INFO

Title: /vacuum/complexes oagnhc
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 4 N 2 O 1 Ag 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: -448.409791582 Eh
Zero-point correction 0.074150 Eh
Thermal correction to Energy 0.081395 Eh
Thermal correction to Enthalpy 0.082340 Eh
Thermal correction to Gibbs Free Energy 0.040332 Eh
Sum of electronic and zero-point Energies -448.335641 Eh
Sum of electronic and thermal Energies -448.328396 Eh
Sum of electronic and thermal Enthalpies -448.327452 Eh
Sum of electronic and thermal Free Energies -448.369460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.1354 0.0000 0.0013 16.1354

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6488 -54.4712 -67.1305 0.0000 0.0134 -0.0001

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