GENERAL INFO

Title: /vacuum/complexes nh2cro3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 2 Cr 1 N 1 O 3
Calculation type: Single point TS
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: -368.768007797 Eh
Zero-point correction 0.035181 Eh
Thermal correction to Energy 0.041114 Eh
Thermal correction to Enthalpy 0.042058 Eh
Thermal correction to Gibbs Free Energy 0.005542 Eh
Sum of electronic and zero-point Energies -368.732827 Eh
Sum of electronic and thermal Energies -368.726894 Eh
Sum of electronic and thermal Enthalpies -368.725950 Eh
Sum of electronic and thermal Free Energies -368.762465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2299 -0.0002 1.1447 2.5065

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1355 -47.6354 -50.6070 -0.0007 3.4461 0.0004

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