GENERAL INFO

Title: /vacuum/complexes ofenoagnhc
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 7 H 8 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: -603.084870935 Eh
Zero-point correction 0.145160 Eh
Thermal correction to Energy 0.156178 Eh
Thermal correction to Enthalpy 0.157122 Eh
Thermal correction to Gibbs Free Energy 0.103496 Eh
Sum of electronic and zero-point Energies -602.939711 Eh
Sum of electronic and thermal Energies -602.928693 Eh
Sum of electronic and thermal Enthalpies -602.927749 Eh
Sum of electronic and thermal Free Energies -602.981375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9352 0.0001 0.0002 3.9352

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.5336 -70.5793 -64.9659 -0.0004 0.0007 -1.3294

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