| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)C(=O)N2CCC3(CC2)[NH2+][C@H](CS3)C(=O)NCCc4ccccc4OC |
| Molar mass | 454.21644 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.64419 |
| Number of basis functions | 548 |
| Zero Point Vibrational Energy | 0.58654 |
| InChI | InChI=1/C25H32N3O3S/c1-18-7-9-20(10-8-18)24(30)28-15-12-25(13-16-28)27-21(17-32-25)23(29)26-14-11-19-5-3-4-6-22(19)31-2/h3-10,21H,11-17,27H2,1-2H3,(H,26,29)/t21-/m1/s1/f/h26H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1750.032819 |
| Input SMILES | COc1ccccc1CCNC(=O)[C@H]1CSC2([NH2+]1)CCN(CC2)C(=O)c1ccc(cc1)C |
| Number of orbitals | 548 |
| Number of virtual orbitals | 427 |
| Standard InChI | InChI=1S/C25H32N3O3S/c1-18-7-9-20(10-8-18)24(30)28-15-12-25(13-16-28)27-21(17-32-25)23(29)26-14-11-19-5-3-4-6-22(19)31-2/h3-10,21H,11-17,27H2,1-2H3,(H,26,29)/t21-/m1/s1 |
| Total Energy | -1750.004215 |
| Entropy | 3.207815D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1750.003271 |
| Standard InChI Key | InChIKey=AUGQSFZHHGQCIF-OAQYLSRUSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][CH][C]1CCNC(=O)[C@H]2CSC3(CCN(CC3)C(=O)[C]4[CH][CH][C](C)[CH][CH]4)[NH2]2 |
| SMILES | CO[C]1[CH][CH][CH][CH][C]1CC[NH][C](=O)[C@H]1CS[C@@]2([NH2]1)CCN(CC2)C(=O)[C]1[CH][CH][C]([CH][CH]1)C |
| Gibbs energy | -1750.098912 |
| Thermal correction to Energy | 0.615144 |
| Thermal correction to Enthalpy | 0.616088 |
| Thermal correction to Gibbs energy | 0.520447 |
