| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc2c(c(c1)Cl)NC(=O)[C@]23[C@H]4[C@@H]([C@@H]([NH2+]3)CCSC)C(=O)N(C4=O)CCc5ccccc5 |
| Molar mass | 484.14617 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.86269 |
| Number of basis functions | 557 |
| Zero Point Vibrational Energy | 0.525068 |
| InChI | InChI=1/C25H27ClN3O3S/c1-14-12-16-21(17(26)13-14)27-24(32)25(16)20-19(18(28-25)9-11-33-2)22(30)29(23(20)31)10-8-15-6-4-3-5-7-15/h3-7,12-13,18-20H,8-11,28H2,1-2H3,(H,27,32)/t18-,19+,20-,25+/m0/s1/f/h27H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -2206.693592 |
| Input SMILES | CSCC[C@@H]1[NH2+][C@]2([C@H]3[C@@H]1C(=O)N(C3=O)CCc1ccccc1)C(=O)Nc1c2cc(C)cc1Cl |
| Number of orbitals | 557 |
| Number of virtual orbitals | 430 |
| Standard InChI | InChI=1S/C25H27ClN3O3S/c1-14-12-16-21(17(26)13-14)27-24(32)25(16)20-19(18(28-25)9-11-33-2)22(30)29(23(20)31)10-8-15-6-4-3-5-7-15/h3-7,12-13,18-20H,8-11,28H2,1-2H3,(H,27,32)/t18-,19+,20-,25+/m0/s1 |
| Total Energy | -2206.664174 |
| Entropy | 3.287406D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2206.66323 |
| Standard InChI Key | InChIKey=ZBTFYPOVVMMOOB-PBQROFAYSA-N |
| Final Isomeric SMILES | CSCC[C@@H]1[NH2][C@]2([C]3[CH][C](C)[CH][C](Cl)[C]3NC2=O)[C@H]4[C@@H]1C(=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][C]([CH][C]1Cl)C |
| Gibbs energy | -2206.761244 |
| Thermal correction to Energy | 0.554487 |
| Thermal correction to Enthalpy | 0.555431 |
| Thermal correction to Gibbs energy | 0.457416 |
