GENERAL INFO

Title: /vacuum/complexes smno3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Mn 1 O 3 S 1
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: -728.267095325 Eh
Zero-point correction 0.011666 Eh
Thermal correction to Energy 0.016718 Eh
Thermal correction to Enthalpy 0.017663 Eh
Thermal correction to Gibbs Free Energy -0.017707 Eh
Sum of electronic and zero-point Energies -728.255429 Eh
Sum of electronic and thermal Energies -728.250377 Eh
Sum of electronic and thermal Enthalpies -728.249433 Eh
Sum of electronic and thermal Free Energies -728.284802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0449 -0.0002 0.0000 0.0449

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8888 -53.3208 -53.3199 0.0002 0.0000 0.0001

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