| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)c1ccc(cc1)c2nc(on2)C[NH+]3CCC[C@@H](C3)C(=O)NCCCSc4ccc(cc4)Cl |
| Molar mass | 527.22475 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.32419 |
| Number of basis functions | 620 |
| Zero Point Vibrational Energy | 0.654777 |
| InChI | InChI=1/C28H36ClN4O2S/c1-28(2,3)22-9-7-20(8-10-22)26-31-25(35-32-26)19-33-16-4-6-21(18-33)27(34)30-15-5-17-36-24-13-11-23(29)12-14-24/h7-14,21,33H,4-6,15-19H2,1-3H3,(H,30,34)/t21-/m0/s1/f/h30H |
| Number of occupied orbitals | 140 |
| Energy at 0K | -2304.932425 |
| Input SMILES | O=C([C@H]1CCC[NH+](C1)Cc1onc(n1)c1ccc(cc1)C(C)(C)C)NCCCSc1ccc(cc1)Cl |
| Number of orbitals | 620 |
| Number of virtual orbitals | 480 |
| Standard InChI | InChI=1S/C28H36ClN4O2S/c1-28(2,3)22-9-7-20(8-10-22)26-31-25(35-32-26)19-33-16-4-6-21(18-33)27(34)30-15-5-17-36-24-13-11-23(29)12-14-24/h7-14,21,33H,4-6,15-19H2,1-3H3,(H,30,34)/t21-/m0/s1 |
| Total Energy | -2304.898984 |
| Entropy | 3.666443D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2304.898039 |
| Standard InChI Key | InChIKey=HFOCCSIUENTUJK-NRFANRHFSA-N |
| Final Isomeric SMILES | CC(C)(C)[C]1[CH][CH][C]([CH][CH]1)[C]2[N]O[C](C[NH]3CCC[C@@H](C3)C(=O)NCCCS[C]4[CH][CH][C](Cl)[CH][CH]4)[N]2 |
| SMILES | O=[C]([NH]CCCS[C]1[CH][CH][C]([CH][CH]1)Cl)[C@H]1CCC[NH](C1)C[C]1[N][C]([N]O1)[C]1[CH][CH][C]([CH][CH]1)C(C)(C)C |
| Gibbs energy | -2305.007354 |
| Thermal correction to Energy | 0.688218 |
| Thermal correction to Enthalpy | 0.689162 |
| Thermal correction to Gibbs energy | 0.579848 |
