GENERAL INFO

Title: 1NG_neut_C03_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313962
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: C3H7NO5
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 0

Bond distances

Atom1 Atom2 Distance
C1 C4 1.526270
C1 O9 1.439624
C1 H3 1.089636
C1 H2 1.088953
C4 C6 1.521207
C4 O13 1.412768
C4 H5 1.090983
C6 O15 1.426018
C6 H8 1.096297
C6 H7 1.094034
O9 N10 1.384043
N10 O11 1.204397
N10 O12 1.192593
O13 H14 0.962263
O15 H16 0.957624

Total SCF energy

Value Units
Total Energy -549.58938592 Eh
Nuclear Repulsion 495.85211060 Eh
Electronic Energy -1045.44149652 Eh
One Electron Energy -1735.11530460 Eh
Two Electron Energy 689.67380808 Eh
Potential Energy -1097.09417475 Eh
Kinetic Energy 547.50478882 Eh
Virial Ratio 2.00380745
Dispersion correction -0.022105310 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.39422 -0.15198 -0.54620
y 7.84129 -6.31246 1.52883
z -8.43073 7.02964 -1.40109
μ [Debye] 5.45079

Quadrupole moment

NUC ELEC TOTAL
xx 169.46367 -210.27865 -0.95413
yy -0.29491 -0.05165 603.74452
zz -642.44317 -0.28831 0.85850
xy 0.42409 547.96908 -583.96033
xz 0.08 -0.41 0.90
yz 113.53896 -114.16619 0
1/3 trace 201.216297
Anisotropy 1177.963955

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -549.58938592 Eh
Nuclear Repulsion 495.8521106 Eh
Zero point vibrational energy 0.12307693 Eh
Dispersion correction -0.022105310 Eh

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