| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1cccc2c1NC(=O)[C@@]23[C@H]4[C@@H]([C@@H]([NH2+]3)CCSC)C(=O)N(C4=O)CCc5ccccc5 |
| Molar mass | 464.20079 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.73697 |
| Number of basis functions | 559 |
| Zero Point Vibrational Energy | 0.566317 |
| InChI | InChI=1/C26H30N3O3S/c1-3-17-10-7-11-18-22(17)27-25(32)26(18)21-20(19(28-26)13-15-33-2)23(30)29(24(21)31)14-12-16-8-5-4-6-9-16/h4-11,19-21H,3,12-15,28H2,1-2H3,(H,27,32)/t19-,20+,21-,26-/m0/s1/f/h27H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1786.797445 |
| Input SMILES | CSCC[C@@H]1[NH2+][C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)CCc1ccccc1)C(=O)Nc1c2cccc1CC |
| Number of orbitals | 559 |
| Number of virtual orbitals | 436 |
| Standard InChI | InChI=1S/C26H30N3O3S/c1-3-17-10-7-11-18-22(17)27-25(32)26(18)21-20(19(28-26)13-15-33-2)23(30)29(24(21)31)14-12-16-8-5-4-6-9-16/h4-11,19-21H,3,12-15,28H2,1-2H3,(H,27,32)/t19-,20+,21-,26-/m0/s1 |
| Total Energy | -1786.768332 |
| Entropy | 3.197048D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1786.767387 |
| Standard InChI Key | InChIKey=LGBIVEXHSMEKOO-LMMUWCHVSA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][CH][C]2[C]1NC(=O)[C@]23[NH2][C@@H](CCSC)[C@@H]4[C@H]3C(=O)N(CC[C]5[CH][CH][CH][CH][CH]5)C4=O |
| SMILES | CSCC[C@@H]1[NH2][C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)CC[C]1[CH][CH][CH][CH][CH]1)C(=O)N[C]1[C]2[CH][CH][CH][C]1CC |
| Gibbs energy | -1786.862707 |
| Thermal correction to Energy | 0.59543 |
| Thermal correction to Enthalpy | 0.596374 |
| Thermal correction to Gibbs energy | 0.501055 |
