GENERAL INFO

Title: Sarcosine_0b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285162
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 C3 1.493418
N1 C7 1.489198
N1 H13 1.032138
N1 H2 1.017030
C3 H5 1.086908
C3 H4 1.086567
C3 H6 1.086509
C7 C9 1.521571
C7 H14 1.089337
C7 H8 1.087717
C9 O11 1.311062
C9 O10 1.201368
O11 H12 0.967093

Total SCF energy

Value Units
Total Energy -324.15143938 Eh
Nuclear Repulsion 256.88799357 Eh
Electronic Energy -581.03943295 Eh
One Electron Energy -939.85580926 Eh
Two Electron Energy 358.81637631 Eh
Potential Energy -646.74745093 Eh
Kinetic Energy 322.59601156 Eh
Virial Ratio 2.00482160
Dispersion correction -0.003373819 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -7.31979 5.57503 -1.74476
y -1.92704 1.08191 -0.84512
z -0.87387 1.14059 0.26671
μ [Debye] 4.97411

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -324.15143938 Eh
Nuclear Repulsion 256.88799357 Eh
Zero point vibrational energy 0.12441403 Eh
Dispersion correction -0.003373819 Eh

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