| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2=C([C@H]([NH+]=c2c1)C(=O)NCCC[NH+]3C[C@@H](C[C@@H](C3)C)C)Sc4ccc(cc4)Cl |
| Molar mass | 471.21111 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.03465 |
| Number of basis functions | 556 |
| Zero Point Vibrational Energy | 0.606767 |
| InChI | InChI=1/C26H34ClN3OS/c1-17-5-10-22-23(14-17)29-24(25(22)32-21-8-6-20(27)7-9-21)26(31)28-11-4-12-30-15-18(2)13-19(3)16-30/h5-10,14,18-19,24,29-30H,4,11-13,15-16H2,1-3H3,(H,28,31)/t18-,19+,24-/m0/s1/f/h28H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -2098.533823 |
| Input SMILES | C[C@@H]1C[NH+](CCCNC(=O)[C@H]2[NH+]=c3c(=C2Sc2ccc(cc2)Cl)ccc(c3)C)C[C@@H](C1)C |
| Number of orbitals | 556 |
| Number of virtual orbitals | 431 |
| Standard InChI | InChI=1S/C26H34ClN3OS/c1-17-5-10-22-23(14-17)29-24(25(22)32-21-8-6-20(27)7-9-21)26(31)28-11-4-12-30-15-18(2)13-19(3)16-30/h5-10,14,18-19,24,29-30H,4,11-13,15-16H2,1-3H3,(H,28,31)/t18-,19+,24-/m0/s1 |
| Total Energy | -2098.503435 |
| Entropy | 3.297937D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2098.502491 |
| Standard InChI Key | InChIKey=NAIAIZGATXNBRZ-GLDPYIMESA-N |
| Final Isomeric SMILES | C[C]1[CH][C]2N[C@@H]([C](S[C]3[CH][CH][C](Cl)[CH][CH]3)[C]2C=C1)C(=O)NCCC[NH]4C[C@H](C)C[C@H](C)C4 |
| SMILES | C[C@@H]1C[C@H](C)C[NH](C1)CCCNC(=O)[C@H]1N[C]2[C]([C]1S[C]1[CH][CH][C]([CH][CH]1)Cl)[CH]=[CH][C]([CH]2)C |
| Gibbs energy | -2098.600819 |
| Thermal correction to Energy | 0.637155 |
| Thermal correction to Enthalpy | 0.638099 |
| Thermal correction to Gibbs energy | 0.539771 |
