GENERAL INFO

Title: Sarcosine_0a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285163
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C3H8NO2
Calculation type: Geometry optimization Minimum
Method: ( Grid 0.1 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
N1 C7 1.493460
N1 C3 1.493403
N1 H2 1.020271
N1 H13 1.020271
C3 H6 1.086682
C3 H5 1.086681
C3 H4 1.086579
C7 C9 1.521101
C7 H8 1.088903
C7 H14 1.088900
C9 O11 1.341097
C9 O10 1.184983
O11 H12 0.966739

Total SCF energy

Value Units
Total Energy -324.14363707 Eh
Nuclear Repulsion 252.06162935 Eh
Electronic Energy -576.20526642 Eh
One Electron Energy -930.18444096 Eh
Two Electron Energy 353.97917455 Eh
Potential Energy -646.73475494 Eh
Kinetic Energy 322.59111787 Eh
Virial Ratio 2.00481265
Dispersion correction -0.003272025 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 9.64169 -7.02590 2.61579
y 0.07727 0.78642 0.86369
z 0.00049 -0.00070 -0.00021
μ [Debye] 7.00186

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -324.14363707 Eh
Nuclear Repulsion 252.06162935 Eh
Zero point vibrational energy 0.12409682 Eh
Dispersion correction -0.003272025 Eh

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