| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)COC[C@@H](C[NH+](CCN1CCOCC1)Cc2[nH]c(=O)c3c4c(sc3n2)CCCC4)O |
| Molar mass | 479.2692 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.41072 |
| Number of basis functions | 577 |
| Zero Point Vibrational Energy | 0.679673 |
| InChI | InChI=1/C24H39N4O4S/c1-17(2)15-32-16-18(29)13-28(8-7-27-9-11-31-12-10-27)14-21-25-23(30)22-19-5-3-4-6-20(19)33-24(22)26-21/h17-18,28-29H,3-16H2,1-2H3,(H,25,26,30)/t18-/m1/s1/f/h25H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1845.425299 |
| Input SMILES | O[C@H](C[NH+](Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)CCN1CCOCC1)COCC(C)C |
| Number of orbitals | 577 |
| Number of virtual orbitals | 448 |
| Standard InChI | InChI=1S/C24H39N4O4S/c1-17(2)15-32-16-18(29)13-28(8-7-27-9-11-31-12-10-27)14-21-25-23(30)22-19-5-3-4-6-20(19)33-24(22)26-21/h17-18,28-29H,3-16H2,1-2H3,(H,25,26,30)/t18-/m1/s1 |
| Total Energy | -1845.393764 |
| Entropy | 3.399027D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1845.39282 |
| Standard InChI Key | InChIKey=CPEQTKVHQRFDAR-GOSISDBHSA-N |
| Final Isomeric SMILES | CC(C)COC[C@H](O)C[NH](CCN1CCOCC1)CC2=N[C]3SC4=C(CCCC4)[C]3C(=O)N2 |
| SMILES | CC(COC[C@@H](C[NH](CC1=N[C]2[C]([C]3=C(S2)CCCC3)C(=O)N1)CCN1CCOCC1)O)C |
| Gibbs energy | -1845.494162 |
| Thermal correction to Energy | 0.711208 |
| Thermal correction to Enthalpy | 0.712152 |
| Thermal correction to Gibbs energy | 0.610809 |
