| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccsc1CNC(=O)[C@@H]2CN(CC23CC[NH2+]CC3)C(=O)[C@@H](C(C)C)Oc4ccccc4 |
| Molar mass | 470.24774 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.26297 |
| Number of basis functions | 571 |
| Zero Point Vibrational Energy | 0.641481 |
| InChI | InChI=1/C26H36N3O3S/c1-18(2)23(32-20-7-5-4-6-8-20)25(31)29-16-21(26(17-29)10-12-27-13-11-26)24(30)28-15-22-19(3)9-14-33-22/h4-9,14,18,21,23H,10-13,15-17,27H2,1-3H3,(H,28,30)/t21-,23+/m0/s1/f/h28H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -1790.159204 |
| Input SMILES | CC([C@H](C(=O)N1C[C@H](C2(C1)CC[NH2+]CC2)C(=O)NCc1sccc1C)Oc1ccccc1)C |
| Number of orbitals | 571 |
| Number of virtual orbitals | 445 |
| Standard InChI | InChI=1S/C26H36N3O3S/c1-18(2)23(32-20-7-5-4-6-8-20)25(31)29-16-21(26(17-29)10-12-27-13-11-26)24(30)28-15-22-19(3)9-14-33-22/h4-9,14,18,21,23H,10-13,15-17,27H2,1-3H3,(H,28,30)/t21-,23+/m0/s1 |
| Total Energy | -1790.12852 |
| Entropy | 3.291732D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1790.127576 |
| Standard InChI Key | InChIKey=ZKNNBGJCLVAHIN-JTHBVZDNSA-N |
| Final Isomeric SMILES | CC(C)[C@@H](O[C]1[CH][CH][CH][CH][CH]1)C(=O)N2C[C@@H](C(=O)NCc3sccc3C)C4(CC[NH2]CC4)C2 |
| SMILES | CC([C@H](C(=O)N1C[C@H](C2(C1)CC[NH2]CC2)C(=O)NCC1=[C]([CH]=CS1)C)O[C]1[CH][CH][CH][CH][CH]1)C |
| Gibbs energy | -1790.225719 |
| Thermal correction to Energy | 0.672165 |
| Thermal correction to Enthalpy | 0.673109 |
| Thermal correction to Gibbs energy | 0.574965 |
