| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)CC2CC[NH+](CC2)CCCNC(=O)c3ccc4c(c3)NC(=O)[C@H](S4)N5CCOCC5 |
| Molar mass | 509.25864 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.51276 |
| Number of basis functions | 618 |
| Zero Point Vibrational Energy | 0.67762 |
| InChI | InChI=1/C28H37N4O3S/c33-26(29-11-4-12-31-13-9-22(10-14-31)19-21-5-2-1-3-6-21)23-7-8-25-24(20-23)30-27(34)28(36-25)32-15-17-35-18-16-32/h1-3,5-8,20,22,28,31H,4,9-19H2,(H,29,33)(H,30,34)/t28-/m0/s1/f/h29-30H |
| Number of occupied orbitals | 136 |
| Energy at 0K | -1920.911484 |
| Input SMILES | O=C1Nc2cc(ccc2S[C@@H]1N1CCOCC1)C(=O)NCCC[NH+]1CCC(CC1)Cc1ccccc1 |
| Number of orbitals | 618 |
| Number of virtual orbitals | 482 |
| Standard InChI | InChI=1S/C28H37N4O3S/c33-26(29-11-4-12-31-13-9-22(10-14-31)19-21-5-2-1-3-6-21)23-7-8-25-24(20-23)30-27(34)28(36-25)32-15-17-35-18-16-32/h1-3,5-8,20,22,28,31H,4,9-19H2,(H,29,33)(H,30,34)/t28-/m0/s1 |
| Total Energy | -1920.880423 |
| Entropy | 3.385544D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1920.879479 |
| Standard InChI Key | InChIKey=QPDAUVNLWWVIPF-NDEPHWFRSA-N |
| Final Isomeric SMILES | O=C1Nc2cc(ccc2S[C@@H]1N3CCOCC3)C(=O)NCCC[NH]4CC[C@H](CC4)Cc5ccccc5 |
| SMILES | O=C1Nc2cc(ccc2S[C@@H]1N1CCOCC1)C(=O)NCCC[NH]1CC[C@H](CC1)Cc1ccccc1 |
| Gibbs energy | -1920.980419 |
| Thermal correction to Energy | 0.708681 |
| Thermal correction to Enthalpy | 0.709626 |
| Thermal correction to Gibbs energy | 0.608686 |
