| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCn1c(c(c(=O)[nH]c1=O)N(C2CCCC2)C(=O)C[NH+]3CCC[C@@H]3c4cccs4)N |
| Molar mass | 460.23824 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.59631 |
| Number of basis functions | 552 |
| Zero Point Vibrational Energy | 0.610968 |
| InChI | InChI=1/C23H34N5O3S/c1-2-3-13-27-21(24)20(22(30)25-23(27)31)28(16-8-4-5-9-16)19(29)15-26-12-6-10-17(26)18-11-7-14-32-18/h7,11,14,16-17,26H,2-6,8-10,12-13,15,24H2,1H3,(H,25,30,31)/t17-/m1/s1/f/h25H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1784.360993 |
| Input SMILES | CCCCn1c(=O)[nH]c(=O)c(c1N)N(C(=O)C[NH+]1CCC[C@@H]1c1cccs1)C1CCCC1 |
| Number of orbitals | 552 |
| Number of virtual orbitals | 429 |
| Standard InChI | InChI=1S/C23H34N5O3S/c1-2-3-13-27-21(24)20(22(30)25-23(27)31)28(16-8-4-5-9-16)19(29)15-26-12-6-10-17(26)18-11-7-14-32-18/h7,11,14,16-17,26H,2-6,8-10,12-13,15,24H2,1H3,(H,25,30,31)/t17-/m1/s1 |
| Total Energy | -1784.331235 |
| Entropy | 3.252490D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1784.330291 |
| Standard InChI Key | InChIKey=FPOVNSBMDJHUMU-QGZVFWFLSA-N |
| Final Isomeric SMILES | CCCCN1[C](N)[C](N(C2CCCC2)C(=O)C[NH]3CCC[C@@H]3c4sccc4)C(=O)NC1=O |
| SMILES | CCCCN1C(=O)NC(=O)[C]([C]1N)N(C(=O)C[NH]1CCC[C@@H]1C1=[CH][CH]=[CH]S1)C1CCCC1 |
| Gibbs energy | -1784.427264 |
| Thermal correction to Energy | 0.640726 |
| Thermal correction to Enthalpy | 0.64167 |
| Thermal correction to Gibbs energy | 0.544698 |
