GENERAL INFO

Title: 1NG_neut_C01_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313964
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 1.529254
C1 O9 1.442985
C1 H3 1.089243
C1 H2 1.087337
C4 C6 1.519746
C4 O13 1.414419
C4 H5 1.091781
C6 O15 1.426063
C6 H8 1.094882
C6 H7 1.094671
O9 N10 1.388789
N10 O11 1.201314
N10 O12 1.193678
O13 H14 0.962866
O15 H16 0.957556

Total SCF energy

Value Units
Total Energy -549.59162551 Eh
Nuclear Repulsion 499.05615848 Eh
Electronic Energy -1048.64778399 Eh
One Electron Energy -1741.40410033 Eh
Two Electron Energy 692.75631634 Eh
Potential Energy -1097.09970993 Eh
Kinetic Energy 547.50808442 Eh
Virial Ratio 2.00380550
Dispersion correction -0.022228988 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.23277 -5.75087 0.48190
y 4.45614 -3.42499 1.03115
z -5.49217 4.54845 -0.94372
μ [Debye] 3.75816

Quadrupole moment

NUC ELEC TOTAL
xx 600.91361 -647.20065 -0.97885
yy .17597 .10433 323.84555
zz -363.03212 0.19514 0.95623
xy 0.21805 338.46175 -371.43332
xz 0.06 -0.23 0.97
yz 228.21756 -227.06136 1
1/3 trace 107.940977
Anisotropy 720.263862

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -549.59162551 Eh
Nuclear Repulsion 499.05615848 Eh
Zero point vibrational energy 0.12314035 Eh
Dispersion correction -0.022228988 Eh

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