| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccsc1C(=O)N2C[C@@H](C3(C2)CC[NH2+]CC3)C(=O)NC[C@@H](c4ccccc4)[NH+](C)C |
| Molar mass | 456.2559 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.15086 |
| Number of basis functions | 556 |
| Zero Point Vibrational Energy | 0.640927 |
| InChI | InChI=1/C25H36N4O2S/c1-18-9-14-32-22(18)24(31)29-16-20(25(17-29)10-12-26-13-11-25)23(30)27-15-21(28(2)3)19-7-5-4-6-8-19/h4-9,14,20-21,28H,10-13,15-17,26H2,1-3H3,(H,27,30)/t20-,21+/m1/s1/f/h27H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1731.609637 |
| Input SMILES | C[NH+]([C@H](c1ccccc1)CNC(=O)[C@H]1CN(CC21CC[NH2+]CC2)C(=O)c1sccc1C)C |
| Number of orbitals | 556 |
| Number of virtual orbitals | 434 |
| Standard InChI | InChI=1S/C25H36N4O2S/c1-18-9-14-32-22(18)24(31)29-16-20(25(17-29)10-12-26-13-11-25)23(30)27-15-21(28(2)3)19-7-5-4-6-8-19/h4-9,14,20-21,28H,10-13,15-17,26H2,1-3H3,(H,27,30)/t20-,21+/m1/s1 |
| Total Energy | -1731.579972 |
| Entropy | 3.231259D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1731.579028 |
| Standard InChI Key | InChIKey=LLHIJVSJQQPWLE-RTWAWAEBSA-N |
| Final Isomeric SMILES | C[NH](C)[C@@H](CNC(=O)[C@H]1CN(CC12CC[NH2]CC2)C(=O)c3sccc3C)[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | C[NH]([C@H]([C]1[CH][CH][CH][CH][CH]1)CNC(=O)[C@H]1CN(CC21CC[NH2]CC2)C(=O)C1=[C]([CH]=CS1)C)C |
| Gibbs energy | -1731.675368 |
| Thermal correction to Energy | 0.670593 |
| Thermal correction to Enthalpy | 0.671537 |
| Thermal correction to Gibbs energy | 0.575197 |
