| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccsc1CNC(=O)[C@H]2CN(CC23CC[NH2+]CC3)C(=O)COc4cccc5c4oc(=O)cc5C |
| Molar mass | 510.20627 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.51684 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.610488 |
| InChI | InChI=1/C27H32N3O5S/c1-17-6-11-36-22(17)13-29-26(33)20-14-30(16-27(20)7-9-28-10-8-27)23(31)15-34-21-5-3-4-19-18(2)12-24(32)35-25(19)21/h3-6,11-12,20H,7-10,13-16,28H2,1-2H3,(H,29,33)/t20-/m1/s1/f/h29H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1975.477901 |
| Input SMILES | O=c1cc(C)c2c(o1)c(ccc2)OCC(=O)N1C[C@@H](C2(C1)CC[NH2+]CC2)C(=O)NCc1sccc1C |
| Number of orbitals | 608 |
| Number of virtual orbitals | 473 |
| Standard InChI | InChI=1S/C27H32N3O5S/c1-17-6-11-36-22(17)13-29-26(33)20-14-30(16-27(20)7-9-28-10-8-27)23(31)15-34-21-5-3-4-19-18(2)12-24(32)35-25(19)21/h3-6,11-12,20H,7-10,13-16,28H2,1-2H3,(H,29,33)/t20-/m1/s1 |
| Total Energy | -1975.446469 |
| Entropy | 3.387020D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1975.445525 |
| Standard InChI Key | InChIKey=SJDWDSOKEXZRLN-HXUWFJFHSA-N |
| Final Isomeric SMILES | Cc1ccsc1CNC(=O)[C@H]2CN(CC23CC[NH2]CC3)C(=O)COc4cccc5C(=CC(=O)Oc45)C |
| SMILES | O=c1cc(C)c2c(o1)c(ccc2)OCC(=O)N1C[C@@H](C2(C1)CC[NH2]CC2)C(=O)NCc1sccc1C |
| Gibbs energy | -1975.546509 |
| Thermal correction to Energy | 0.641919 |
| Thermal correction to Enthalpy | 0.642864 |
| Thermal correction to Gibbs energy | 0.54188 |
