| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1)OC[C@@H](C[NH+](Cc2[nH]c(=O)c3c4c(sc3n2)CCCCC4)C5CCCCC5)O |
| Molar mass | 512.2583 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.6899 |
| Number of basis functions | 620 |
| Zero Point Vibrational Energy | 0.687265 |
| InChI | InChI=1/C28H40N3O4S/c1-34-21-12-14-22(15-13-21)35-18-20(32)16-31(19-8-4-2-5-9-19)17-25-29-27(33)26-23-10-6-3-7-11-24(23)36-28(26)30-25/h12-15,19-20,26,28,31-32H,2-11,16-18H2,1H3,(H,29,30,33)/t20-,26-,28-/m1/s1/f/h29H |
| Number of occupied orbitals | 137 |
| Energy at 0K | -1941.874387 |
| Input SMILES | COc1ccc(cc1)OC[C@@H](C[NH+](C1CCCCC1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCCC3)O |
| Number of orbitals | 620 |
| Number of virtual orbitals | 483 |
| Standard InChI | InChI=1S/C28H40N3O4S/c1-34-21-12-14-22(15-13-21)35-18-20(32)16-31(19-8-4-2-5-9-19)17-25-29-27(33)26-23-10-6-3-7-11-24(23)36-28(26)30-25/h12-15,19-20,26,28,31-32H,2-11,16-18H2,1H3,(H,29,30,33)/t20-,26-,28-/m1/s1 |
| Total Energy | -1941.842453 |
| Entropy | 3.393359D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1941.841509 |
| Standard InChI Key | InChIKey=RDCVBCXLGHLPBI-WIJPHRNOSA-N |
| Final Isomeric SMILES | COc1ccc(OC[C@H](O)C[NH](CC2=N[C@@H]3SC4=C(CCCCC4)[C@@H]3C(=O)N2)C5CCCCC5)cc1 |
| SMILES | COc1ccc(cc1)OC[C@@H](C[NH](C1CCCCC1)CC1=N[C@H]2[C@@H](C(=O)N1)C1=C(S2)CCCCC1)O |
| Gibbs energy | -1941.942682 |
| Thermal correction to Energy | 0.7192 |
| Thermal correction to Enthalpy | 0.720144 |
| Thermal correction to Gibbs energy | 0.618971 |
